Wide-bandgap semiconductors benefit from development of single-photo sources in gallium nitride 

A graphic showing a model of an atom over a wide-bandgap semiconductor
Single-photon sources based on atom-like features in solid-state materials offer the prospect for integrated, on-demand solid-state platforms and are being intensively explored for numerous mission-related quantum information technologies.

Gallium nitride (GaN) is a very hard, mechanically stable wide-bandgap (WBG) semiconductor that permits devices to operate at much higher voltages, frequencies, and temperatures, and is a key component in LEDs, lasers, and certain radio frequency applications. Single-photon emitting color centers (defects or substituted atoms with optical transitions within the host’s bandgap) in WBG semiconductors are an important platform for quantum information sciences and can provide both on-demand single photons and long-lived quantum spin states. Recent demonstration of single photon emission in GaN and the utility of GaN for LED lighting and high-power electronics led the LDRD team, which included faculty member Kevin Jones at Sandia National/Regional partner University of Florida and faculty member Victor Acosta at Sandia Alliance partner University of New Mexico, to investigate the creation and understanding of single photon emitters in GaN. The energy levels of color centers from defects and transition metal substitutions in GaN were calculated using Sandia-created SeqQuest density functional theory (DFT) code, which avoids typical inaccuracies of DFT for wide bandgap semiconductors, to better understand the origin of recently observed (and to be created) single photon emission in GaN. 

Through this project, the team developed new techniques for improving the accuracy of Sandia’s unique nano-focused ion beam implantation capabilities and created new capabilities for characterizing color centers through focused ion beam implantation. These techniques and capabilities benefit WBG semiconductors used in military, radio and power conversion applications, and act as a foundational technology for new electrical grid and alternative energy devices and vehicles.   

Sandia researchers linked to work 

  • Andrew Mounce 
  • Heejun Byeon 
  • Michael Titze 
  • Peter Schultz 

Sponsored by 

Image of LDRD_Icon-01

Associated Publications

  • Pak, D., Nandi, A., Titze, M., Bielejec, E.S., Alaeian, H., Hosseini, M., & Hosseini, M. (2022). Long-range cooperative resonances in rare-earth ion arrays inside photonic resonators. Communications Physics, 5(1). https://doi.org/10.1038/s42005-022-00871-w Publication ID: 80594
  • Mounce, A., Wang, G., Schultz, P., Titze, M., Campbell, D., Lu, P., Henshaw, J., & Henshaw, J. (2022). Development of Single Photon Sources in GaN. https://doi.org/10.2172/1898965 Publication ID: 80432
  • Basso, L., Kehayias, P., Henshaw, J., Ziabari, M., Byeon, H., Lilly, M., Bussmann, E., Campbell, D., Misra, S., Mounce, A., & Mounce, A. (2022). Electric current paths in a Si:P delta-doped device imaged by nitrogen-vacancy diamond magnetic microscopy. Nanotechnology, 34(1). https://doi.org/10.1088/1361-6528/ac95a0 Publication ID: 80317
  • Edwards, A.H., Schultz, P., Dobzynski, R.M., & Dobzynski, R.M. (2022). Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation. Physical Review B, 105(23). https://doi.org/10.1103/physrevb.105.235110 Publication ID: 80845
  • Schultz, P., Hjalmarson, H.P., & Hjalmarson, H.P. (2022). Theory of the metastable injection-bleached E3c center in GaAs. Physical Review B, 105(22). https://doi.org/10.1103/PhysRevB.105.224111 Publication ID: 80879
  • Henshaw, J., Kehayias, P., Saleh Ziabari, M., Titze, M., Morissette, E., Watanabe, K., Taniguchi, T., Li, J.I.A., Acosta, V.M., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2022). Nanoscale solid-state nuclear quadrupole resonance spectroscopy using depth-optimized nitrogen-vacancy ensembles in diamond. Applied Physics Letters, 120(17). https://doi.org/10.1063/5.0083774 Publication ID: 80726
  • Titze, M., Byeon, H., Flores, A., Harris, C., Mounce, A., Bielejec, E.S., & Bielejec, E.S. (2022). In Situ Ion Counting for Improved Implanted Ion Error Rate and Silicon Vacancy Yield Uncertainty. Nano Letters, 22(8), pp. 3212-3218. https://doi.org/10.1021/acs.nanolett.1c04646 Publication ID: 80556
  • Bussmann, E., smith, S., Scrymgeour, D., Brumbach, M., Lu, P., Dickens, S., Michael, J., Ohta, T., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., & Moore, C. (2022). Atomic step disorder on polycrystalline surfaces leads to spatially inhomogeneous work functions. Journal of Vacuum Science and Technology A, 40(2). https://doi.org/10.1116/6.0001729 Publication ID: 80753
  • Kehayias, P., Levine, E.V., Basso, L., Henshaw, J., Saleh Ziabari, M., Titze, M., Haltli, R.A., Okoro, J., Tibbetts, D.R., Udoni, D.M., Bielejec, E., Lilly, M.P., Lu, T., Schwindt, P., Mounce, A., & Mounce, A. (2022). Measurement and Simulation of the Magnetic Fields from a 555 Timer Integrated Circuit Using a Quantum Diamond Microscope and Finite-Element Analysis. Physical Review Applied, 17(1). https://doi.org/10.1103/physrevapplied.17.014021 Publication ID: 80013
  • Titze, M., Pacheco, J.L., Byers, T., Van Deusen, S.B., Perry, D., Weathers, D., Bielejec, E.S., & Bielejec, E.S. (2021). Evaluation of the accuracy of stopping and range of ions in matter simulations through secondary ion mass spectrometry and Rutherford backscattering spectrometry for low energy heavy ion implantation. Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films, 39(6). https://doi.org/10.1116/6.0001406 Publication ID: 76454
  • Titze, M., Belianinov, A., Flores, A., Bielejec, E.S., & Bielejec, E.S. (2021). Novel Focused Ion Beam Applications using the Raith VELION [Conference Presenation]. https://doi.org/10.2172/1908741 Publication ID: 77008
  • Henshaw, J., Kehayias, P., Saleh Ziabari, M., Titze, M., Morissette, E., Watanabe, K., Li, J., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2021). Optimized High-Sensitivity Nanoscale Nuclear Quadrupolar Resonance Spectroscopy of 11B in hBN through NV ensembles in Diamond [Conference Presenation]. https://doi.org/10.2172/1902025 Publication ID: 77054
  • Titze, M., Byeon, H., Flores, A., Henshaw, J., Harris, C., Mounce, A., Bielejec, E.S., & Bielejec, E.S. (2021). In-Situ Ion Counting for Deterministic Placement of Single Photon Emitters [Conference Presenation]. https://doi.org/10.2172/1905966 Publication ID: 77078
  • Mounce, A., Kaehr, B., Titze, M., Bielejec, E.S., Byeon, H., & Byeon, H. (2021). Single Photon Emitters Coupled to Photonic Wire bonds. https://doi.org/10.2172/1828645 Publication ID: 76558
  • Schultz, P., Edwards, A., Mounce, A., & Mounce, A. (2021). Toward predictive simulations of candidate color centers in wide band gap semiconductors [Conference Presenation]. https://doi.org/10.2172/1887043 Publication ID: 75598
  • Basso, L., Kehayias, P., Titze, M., Saleh Ziabari, M., Byeon, H., Campbell, D., Bussmann, E., Lu, T., Bielejec, E.S., Misra, S., Lilly, M., Mounce, A., & Mounce, A. (2021). Integration of Nitrogen Vacancy Diamond for Quantum Sensing of Quantum Materials [Conference Poster]. https://doi.org/10.2172/1888132 Publication ID: 75741
  • Byeon, H., Titze, M., Henshaw, J., Harris, C., Campbell, D., Schultz, P., Wang, G., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2021). Integrated solid-state single photon emitters [Conference Poster]. https://doi.org/10.2172/1888992 Publication ID: 75771
  • Titze, M., Byeon, H., Chandrasekaran, V., Flores, A., Htoon, H., Mounce, A., Bielejec, E.S., & Bielejec, E.S. (2021). Focused Ion Beams for Deterministic Nanometer-Scale Quantum Device Fabrication [Conference Presenation]. https://doi.org/10.2172/1888388 Publication ID: 75810
  • Wang, G., Lu, P., Sapkota, K.R., Baczewski, A., Campbell, Q., Schultz, P., Jones, K., Turner, E., Sharrock, C., Law, M., Yang, H., & Yang, H. (2021). A New Route to Quantum-Scale Structures through a Novel Enhanced Germanium Diffusion Mechanism. https://doi.org/10.2172/1854722 Publication ID: 75930
  • Kehayias, P., Henshaw, J., Saleh Ziabari, M., Titze, M., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2021). A fitting algorithm for optimizing ion implantation energies and fluences. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 500-501, pp. 52-56. https://doi.org/10.1016/j.nimb.2021.05.014 Publication ID: 78815
  • Schultz, P. (2021). First-principles calculations of metal surfaces. I. Slab-consistent bulk reference for convergent surface properties. Physical Review B, 103(19). https://doi.org/10.1103/physrevb.103.195426 Publication ID: 78653
  • Schultz, P., Hjalmarson, H.P., Berg, M., Bussmann, E., Scrymgeour, D., Ohta, T., Moore, C., & Moore, C. (2021). First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission. Physical Review B, 103(19). https://doi.org/10.1103/physrevb.103.195427 Publication ID: 78654
  • Schultz, P., Van Ginhoven, R.M., Edwards, A.H., & Edwards, A.H. (2021). Theoretical study of intrinsic defects in cubic silicon carbide 3C -SiC. Physical Review B, 103(19). https://doi.org/10.1103/physrevb.103.195202 Publication ID: 78567
  • Schultz, P. (2021). Modeling charged defects and defect levels in semiconductors and oxides with density functional theory ? an improved inside-out perspective [Presentation]. https://www.osti.gov/biblio/1869539 Publication ID: 78541
  • Schultz, P., Van Ginhoven, R., Edwards, A., & Edwards, A. (2021). Theory for intrinsic point defects in 3C-SiC reassessed using converged large-supercell calculations [Conference Presenation]. https://doi.org/10.2172/1869761 Publication ID: 78571
  • Edwards, A., Pineda, A., Van Ginhoven, R., Schultz, P., Dobzynski, R., & Dobzynski, R. (2021). Predictions for Yellow Luminescence In Cubic Gallium Nitride Under Pressure [Conference Presenation]. https://doi.org/10.2172/1862180 Publication ID: 77929
  • Brickson, M., Campbell, Q., Ivie, J., Koepke, J., Schultz, P., Muller, R., Bussmann, E., Baczewski, A., Mounce, A., Misra, S., & Misra, S. (2021). Signatures of missing donors in transport through atomically precise P donor chains in Si [Conference Presenation]. https://doi.org/10.2172/1854311 Publication ID: 77453
  • Campbell, Q., Ivie, J., Koepke, J., Brickson, M., Schultz, P., Muller, R., Bussmann, E., Baczewski, A., Mounce, A., Misra, S., & Misra, S. (2021). A chemical model for atomic-precision single-donor incorporation of phosphorus atoms in Si(100)-2×1 [Conference Presenation]. https://doi.org/10.2172/1854314 Publication ID: 77455
  • Koepke, J., Ivie, J., Campbell, Q., Brickson, M., Schultz, P., Muller, R., Baczewski, A., Mounce, A., Bussmann, E., Misra, S., & Misra, S. (2021). Stochastic atomistic disorder in atomic-precision doping [Conference Presenation]. https://doi.org/10.2172/1855714 Publication ID: 77610
  • Henshaw, J., Morissette, E., Kehayias, P., Saleh Ziabari, M., Lu, T., Ivanov, S., Bielejec, E.S., Lilly, M., Li, J., Mounce, A., & Mounce, A. (2021). Nuclear Magnetic Resonance of Nano-scale Quantum Materials Detected by Nitrogen Vacancy Ensembles in Diamond [Conference Presenation]. https://doi.org/10.2172/1855920 Publication ID: 77642
  • Schultz, P., Van Ginhoven, R., Edwards, A., & Edwards, A. (2021). The mystery of the missing neutral Si vacancy in 3C-SiC resolved [Conference Presenation]. https://doi.org/10.2172/1855928 Publication ID: 77648
  • Titze, M., Chandrasekaran, V., Htoon, H., Bielejec, E.S., & Bielejec, E.S. (2021). An in-situ single photon source detection platform for deterministic nanometer resolution ion implantation [Conference Presenation]. https://doi.org/10.2172/1856095 Publication ID: 77687
  • Henshaw, J., Kehayias, P., Saleh Ziabari, M., Lu, T., Ivanov, S., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2020). Nuclear Magnetic Resonance of Nano-scale Quantum Materials detected by Nitrogen Vacancy Ensembles in Diamond [Conference Presenation]. https://doi.org/10.2172/1833915 Publication ID: 71825
  • Bussmann, E., Ivie, J., Koepke, J., Campbell, Q., Brickson, M., Schultz, P., Muller, R., Baczewski, A., Mounce, A., Misra, S., & Misra, S. (2020). Stochastic atomistic disorder in atomic-precision doping [Conference Presenation]. https://doi.org/10.2172/1831038 Publication ID: 71367
  • Henshaw, J., Kehayias, P., Saleh Ziabari, M., Lu, T., Ivanov, S., Bielejec, E.S., Lilly, M., Mounce, A., & Mounce, A. (2020). Nuclear Magnetic Resonance of Nano-scale quantum materials detected by Nitrogen vacancies in Diamond [Conference Presenation]. https://doi.org/10.2172/1831375 Publication ID: 71442
  • Noble Hernandez, D., Ivie, J., Kalinin, S., Ziatdinov, M., Scrymgeour, D., Bussmann, E., Mounce, A., & Mounce, A. (2020). Machine learning detection and classification of defects in STM lithography data [Conference Poster]. https://www.osti.gov/biblio/1822623 Publication ID: 70960
  • Hernandez, D., Scrymgeour, D., Bussmann, E., Mounce, A., & Mounce, A. (2020). Convolutional neural networks for classification and labeling of defects on atomic scale silicon surfaces [Presentation]. https://www.osti.gov/biblio/1819255 Publication ID: 74761
  • Kehayias, P., Bussmann, E., Lu, T., Mounce, A., & Mounce, A. (2020). A physically unclonable function using micron-scale magnetic structures and NV diamond magnetic sensing [Conference Poster]. https://www.osti.gov/biblio/1813305 Publication ID: 74479
  • Titze, M., Namuduri, S., Li, H., & Li, H. (2020). Machine Learning Enable Lineshape Analysis in Optical Two-Dimensional Coherent Spectroscopy [Conference Poster]. https://www.osti.gov/biblio/1782680 Publication ID: 73439
  • Namuduri, S., Titze, M., Li, H., & Li, H. (2020). Machine learning enabled lineshape analysis in optical two-dimensional coherent spectroscopy. Journal of the Optical Society of America. Part B, Optical Physics, 37(6), pp. 1587-1591. https://doi.org/10.1364/JOSAB.385195 Publication ID: 73296
  • Saleh Ziabari, M., Henshaw, J., Kehayias, P., Harris, C., Bielejec, E.S., Huber, D., Ristoff, N., Acosta, V., Lilly, M., Mounce, A., & Mounce, A. (2020). Magnetic Measurements of SPIONs using NVs in Diamond [Conference Poster]. https://www.osti.gov/biblio/1771047 Publication ID: 73052
  • Kehayias, P., Bussmann, E., Lu, T., Mounce, A., & Mounce, A. (2020). A Physically Unclonable Function (PUF) Using Micromagnets and NV Magnetic Imaging [Conference Poster]. https://www.osti.gov/biblio/1766723 Publication ID: 72587
  • Campbell, Q., Schultz, P., Brickson, M., Jacobson, N., Maurer, L., Bussmann, E., Misra, S., Baczewski, A., & Baczewski, A. (2020). Modeling the Electronic Structure of Phosphorus Donor Clusters in Quantum Devices [Conference Poster]. https://www.osti.gov/biblio/1766933 Publication ID: 72656
  • Titze, M., Chandrasekaran, V., Htoon, H., Bielejec, E.S., & Bielejec, E.S. (2020). An in-situ single photon source detection platform for deterministic nanometer resolution ion implantation [Conference Poster]. https://www.osti.gov/biblio/1783599 Publication ID: 72873
  • Schultz, P., Tranchida, J., Chandross, M., Thompson, A., & Thompson, A. (2019). From First-Principles toward atomistic understanding of mechanical properties in High-Entropy Alloys [Conference Poster]. https://www.osti.gov/biblio/1643633 Publication ID: 66463
  • Campbell, Q., Schultz, P., Bussmann, E., Baczewski, A., & Baczewski, A. (2019). Modeling Dopant Incorporation Pathways for APAM Device Fabrication: A First Principles study of Phosphine and Diborane on a Silicon (100) Surface [Presentation]. https://www.osti.gov/biblio/1700538 Publication ID: 66029
  • Titze, M., Htoon, H., Bielejec, E.S., & Bielejec, E.S. (2019). Design of an Experimental Platform for In-Situ Single Quantum Emitter Detection [Conference Poster]. https://www.osti.gov/biblio/1642062 Publication ID: 65000
  • Titze, M., Htoon, H., Bielejec, E.S., & Bielejec, E.S. (2019). Design of an Experimental Platform for In-Situ Single Photon Source Detection [Conference Poster]. https://www.osti.gov/biblio/1642604 Publication ID: 65131
  • Misra, S., Ward, D., Baczewski, A., Campbell, Q., Schmucker, S., Mounce, A., Tracy, L., Lu, T., Marshall, M., Campbell, D., & Campbell, D. (2019). Designer quantum materials. https://doi.org/10.2172/1592939 Publication ID: 66521
  • Titze, M., Fei, C., Munoz, M., Wang, X., Wang, H., Li, H., & Li, H. (2019). Ultrafast Carrier Dynamics of Dual Emissions from the Orthorhombic Phase in Methylammonium Lead Iodide Perovskites Revealed by Two-Dimensional Coherent Spectroscopy. Journal of Physical Chemistry Letters, 10(16), pp. 4625-4631. https://doi.org/10.1021/acs.jpclett.9b01583 Publication ID: 70156
  • Namuduri, S., Titze, M., Li, H., & Li, H. (2019). Automated Linewidth Quantification in 2-D Fourier Transform Spectroscopy using Deep Learning [Conference Poster]. https://www.osti.gov/biblio/1641500 Publication ID: 70278
  • Tranchida, J., Thompson, A., Schultz, P., & Schultz, P. (2019). Machine-learned interatomic potentials and data analysis for quantum accurate multiscale simulations of high-entropy alloys [Conference Poster]. https://www.osti.gov/biblio/1641511 Publication ID: 70302
  • Kadlec, C., Goldflam, M., Bielejec, E.S., Kadlec, E., Webster, P., Anderson, E., Schultz, P., Hawkins, S.D., Klem, J.F., Kim, J., Shaner, E., & Shaner, E. (2019). Characterization of Induced Defects in InAsSb from Proton Irradiation using in-situ Lifetime measurements [Conference Poster]. https://www.osti.gov/biblio/1641689 Publication ID: 70550
  • Mounce, A., Monical, C., Lewis, P., Jacobson, N., Jock, R., Wendt, J., Pluym, T., Ward, D., Larson, K., Lilly, M., Luhman, D., & Luhman, D. (2019). Feature detection and automation in Si MOS quantum dots toward automated qubit tuning [Conference Poster]. https://www.osti.gov/biblio/1641108 Publication ID: 69649
  • Mounce, A. (2019). Quantum Sensed Magnetism: Nitrogen Vacancies in Diamond for Nano-Scale Magnetometry NMR and ESR [Presentation]. https://www.osti.gov/biblio/1645589 Publication ID: 69736
  • Mounce, A. (2019). Quantum Information Science at CINT [Presentation]. https://www.osti.gov/biblio/1645357 Publication ID: 68944
  • Pitcher, N., Camacho-Lopez, T., Muller, R., Patel, K., Mounce, A., Descour, M., Rinaldi, S.M., Kemme, S., Baczewski, A., Stick, D., Carr, S., & Carr, S. (2019). Research Spotlight Forum: QIS Sandia Presentations [Presentation]. https://www.osti.gov/biblio/1645387 Publication ID: 69055
  • Mounce, A., Lewis, P., Monical, C., Jacobson, N., Rudolph, M., Andersen, J., Wendt, J., Pluym, T., Ward, D., Larson, K., Lilly, M., Carroll, M., & Carroll, M. (2019). Image Analysis Automation and Machine Learning Techniques Applied to MOS Quantum Dot Tune-Up [Conference Poster]. https://www.osti.gov/biblio/1639196 Publication ID: 66561
  • Lilly, M., Bielejec, E.S., Mounce, A., Ivanov, S., & Ivanov, S. (2019). Quantum Sensed Nuclear Magnetic Resonance Discovery Platform [Conference Poster]. https://www.osti.gov/biblio/1597185 Publication ID: 64555
  • Rudolph, M., Mounce, A., England, T., Jock, R., Sharma, P., Jacobson, N., Ward, D., Pluym, T., Silva, B., Anderson, J., Wendt, J., Lilly, M., Carroll, M., & Carroll, M. (2018). Single-Shot Readout of a S/T Qubit with a Cryogenic AC-Coupled Amplifier in a Lithographic MOS Double Quantum Dot [Conference Poster]. https://www.osti.gov/biblio/1806923 Publication ID: 60112
  • Schultz, P., Hjalmarson, H.P., & Hjalmarson, H.P. (2018). From first-principles defect chemistry to device damage models of radiation effects in III-V semiconductors [Conference Poster]. https://www.osti.gov/biblio/1593578 Publication ID: 59631
  • Schultz, P. (2018). Modelling Charged Defects in Non-Cubic Semiconductors for Radiation Effects Studies in Next Generation Materials. https://doi.org/10.2172/1481589 Publication ID: 59637
  • Jock, R., Rudolph, M., Jacobson, N., Ward, D., Harvey-Collard, P., Bureau-Oxton, C., Srinivasa, V., Mounce, A., Anderson, J., Manginell, R., Wendt, J., Pluym, T., Baczewski, A., Grace, M., Witzel, W., Carroll, M., & Carroll, M. (2018). Spin-Orbit Qubits in the Sandia Silicon MOS Multi-QD Platform [Conference Poster]. https://www.osti.gov/biblio/1593003 Publication ID: 59778
  • Harvey-Collard, P., Jacobson, N., Bureau-Oxton, C., Jock, R., Srinivasa, V., Mounce, A., Ward, D., Anderson, J., Manginell, R., Wendt, J., Pluym, T., Lilly, M., Luhman, D., Pioro-Ladriere, M., Carroll, M., & Carroll, M. (2018). Implications of the spin-orbit interaction for singlet-triplet qubits in silicon [Conference Poster]. https://www.osti.gov/biblio/1592312 Publication ID: 59037
  • Shaner, E., Kadlec, C., Goldflam, M., Bielejec, E.S., Webster, P., Anderson, E., Hawkins, S.D., Olson, B., Kadlec, E., Kim, J., Schultz, P., Tauke-Pedretti, A., Coon, W., Fortune, T., Klem, J.F., & Klem, J.F. (2018). Microwave Based Lifetime Measurements and Analysis for Detector Materials [Conference Poster]. https://www.osti.gov/biblio/1592044 Publication ID: 64019
  • Schultz, P., Kadlec, C., Bielejec, E.S., Goldflam, M., Hawkins, S.D., Kim, J., Klem, J.F., Moussa, J., Shaner, E., & Shaner, E. (2018). Radiation Induced Defects in InAs/InAsSb Type II Superlattices Characterized with Time-resolved Microwave Reflectance and DFT [Conference Poster]. https://www.osti.gov/biblio/1532823 Publication ID: 62956
  • Bureau-Oxton, C., Harvy-Collard, P., Jacobson, N., Jock, R., Srinivasa, V., Mounce, A., Ward, D., Anderson, J., Manginell, R., Wendt, J., Pluym, T., Lilly, M., Luhman, D., Pioro-Ladriere, M., Carroll, M., & Carroll, M. (2018). AC controlled spin-orbit qubits [Conference Poster]. https://www.osti.gov/biblio/1806696 Publication ID: 63276
  • Bussmann, E., Ohta, T., Scrymgeour, D., Brumbach, M., Smith, S.W., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., & Moore, C. (2018). Workfunction of Pt thin films with disorder [Conference Poster]. https://www.osti.gov/biblio/1526804 Publication ID: 62579
  • Bussmann, E., Ohta, T., Scrymgeour, D., Brumbach, M., Smith, S.W., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., Berg, M., & Berg, M. (2018). Field emission from Pt thin films with disorder [Conference Poster]. https://www.osti.gov/biblio/1526805 Publication ID: 62580
  • Bussmann, E., Smith, S.W., Scrymgeour, D., Ohta, T., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., & Moore, C. (2018). CHARACTERIZING THE INFLUENCE OF ELECTRODE SURFACE STRUCTURE ON FIELD EMISSION [Conference Poster]. https://www.osti.gov/biblio/1515636 Publication ID: 62162
  • Bussmann, E., Berg, M., Scrymgeour, D., Brumbach, M., Ohta, T., Smith, S.W., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., & Moore, C. (2018). Field emission from Pt thin films with disorder [Conference Poster]. https://www.osti.gov/biblio/1515739 Publication ID: 62178
  • Schultz, P., Hjalmarson, H.P., Bussmann, E., Hopkins, M., Smith, S.W., Clem, P., Scrymgeour, D., Berg, M., Ohta, T., Moore, C., & Moore, C. (2018). Computing properties of Pt surfaces for understanding electron emission [Conference Poster]. https://www.osti.gov/biblio/1518545 Publication ID: 62213
  • Moore, C., Berg, M., Bussmann, E., Ohta, T., Scrymgeour, D., Smith, S.W., Schultz, P., Hjalmarson, H.P., Clem, P., Hopkins, M., & Hopkins, M. (2018). Advancing electrode models for PIC-DSMC simulation of vacuum discharge between real surfaces [Conference Poster]. https://www.osti.gov/biblio/1523774 Publication ID: 62270
  • Moore, C., Berg, M., Brumbach, M., Bussmann, E., Clem, P., Hjalmarson, H.P., Hopkins, M., Schultz, P., Scrymgeour, D., Smith, S.W., & Smith, S.W. (2018). Modeling field emission from real surfaces [Presentation]. https://www.osti.gov/biblio/1506577 Publication ID: 61458
  • Kadlec, C., Bielejec, E.S., Goldflam, M., Kadlec, E., Anderson, E., Shaner, E., Kim, J., Schultz, P., Klem, J.F., Hawkins, S.D., & Hawkins, S.D. (2018). In-situ Annealing Studies of Radiation Induced Defects in InAs/InAsSb Type-II Superlattices under Ion Irradiation [Conference Poster]. https://www.osti.gov/biblio/1575172 Publication ID: 61585
  • Bussmann, E., Smith, S.W., Scrymgeour, D., Ohta, T., Hjalmarson, H.P., Schultz, P., Clem, P., Hopkins, M., Moore, C., & Moore, C. (2018). CHARACTERIZING THE INFLUENCE OF ELECTRODE SURFACE STRUCTURE ON FIELD EMISSION [Conference Poster]. https://www.osti.gov/biblio/1575338 Publication ID: 61216
  • Berg, M., Hjalmarson, H.P., Scrymgeour, D., Brumbach, M., Schultz, P., Clem, P., Hopkins, M., Moore, C., Ohta, T., Smith, S.W., Bussmann, E., & Bussmann, E. (2018). Work function of platinum thin films with disorder [Conference Poster]. https://www.osti.gov/biblio/1503439 Publication ID: 61226
  • Carroll, M., Harvey-Collard, P., Jacobson, N., Jock, R., Mounce, A., Srinivasa, V., Ward, D., Wendt, J., Rudolph, M., Pluym, T., Gamble, J., Witzel, W., & Witzel, W. (2018). Implications of the Spin-Orbit Effect for Singlet-Triplet Qubit Operation [Conference Poster]. https://www.osti.gov/biblio/1498242 Publication ID: 60884
  • Carroll, M., Curry, M., Mounce, A., England, T., Manginell, R., Wendt, J., Pluym, T., Carr, S., & Carr, S. (2018). Current-Biased SET-HBT Cryogenic Preamplifier for High-Fidelity Single-Shot Spin Readout [Conference Poster]. https://www.osti.gov/biblio/1498243 Publication ID: 60885
  • Harvey-Collard, P., Jock, R., Jacobson, N., Baczewski, A., Mounce, A., Curry, M., Ward, D., Andersen, J., Manginell, R., Wendt, J., Rudolph, M., Pluym, T., Lilly, M., Pioro-Ladrière, M., Carroll, M., & Carroll, M. (2018). All-electrical universal control of a double quantum dot qubit in silicon MOS [Conference Poster]. Technical Digest – International Electron Devices Meeting, IEDM. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85045219662&origin=inward Publication ID: 54494
  • Schultz, P., Edwards, A., Van Ginhoven, R., Pineda, A., & Pineda, A. (2017). From narrow gap to ultra-wide band gap systems: End of band gap problem excuses for defect calculations [Conference Poster]. https://www.osti.gov/biblio/1485048 Publication ID: 54525
  • Schultz, P., Baczewski, A., Muller, R., Koepke, J., Bussmann, E., Simonson, R., & Simonson, R. (2017). Understanding phosphorus donor insertion on Si(001) from PH3 dissociation in dimer windows formed by hydrogen lithography [Conference Poster]. https://www.osti.gov/biblio/1488743 Publication ID: 54729
  • Kadlec, C., Kadlec, E., Goldflam, M., Bielejec, E.S., Kim, J., Olson, B., Klem, J.F., Hawkins, S.D., Moussa, J., Schultz, P., Morath, C., Jenkins, G., Cowan, V., Shaner, E., & Shaner, E. (2017). Effects of 4.5 MeV and 63 MeV Proton Irradiation on Carrier Lifetime of InAs/InAsSb Type-II Superlattices [Conference Poster]. https://doi.org/10.1117/12.2274377 Publication ID: 57821
  • Bielejec, E.S., Kadlec, E., Kadlec, C., Goldflam, M., Shaner, E., Kim, J., Moussa, J., Schultz, P., & Schultz, P. (2017). Comparing Radiation Induced Lifetime Degradation in InAs/InAsSb Type-II Superlattices using 4.5 and 63 MeV Proton Irradiations [Conference Poster]. https://www.osti.gov/biblio/1464086 Publication ID: 57855
  • Jacobson, N., Jock, R., Harvey-Collard, P., Mounce, A., Srinivasa, V., Ward, D., Anderson, J., Manginell, R., Wendt, J., Rudolph, M., Pluym, T., Gamble, J., Baczewski, A., Witzel, W., Carroll, M., & Carroll, M. (2017). Probing low noise at the MOS interface with a spin-orbit qubit [Conference Poster]. https://www.osti.gov/biblio/1465088 Publication ID: 57998
  • Jacobson, N., Gamble, J., Srinivasa, V., Baczewski, A., Jock, R., Harvey-Collard, P., Mounce, A., Rudolph, M., Witzel, W., Carroll, M., & Carroll, M. (2017). Theory of a silicon MOS spin-orbit singlet-triplet qubit [Conference Poster]. https://www.osti.gov/biblio/1465090 Publication ID: 58000
  • Jock, R., Jacobson, N., Harvey-Collard, P., Mounce, A., Srinivasa, V., Ward, D., Manginell, R., Wendt, J., Rudolph, M., Pluym, T., Gamble, J., Baczewski, A., Witzel, W., Carroll, M., & Carroll, M. (2017). Probing low noise at the MOS interface with a Spin-Orbit Singlet-Triplet Qubit [Conference Poster]. https://www.osti.gov/biblio/1508714 Publication ID: 58015
  • Carroll, M., Harvey-Collard, P., Jock, R., Jacobson, N., Baczewski, A., Mounce, A., Curry, M., Ward, D., Anderson, J., Manginell, R., Wendt, J., Rudolph, M., Pluym, T., Lilly, M., Pioro-Ladriere, M., & Pioro-Ladriere, M. (2017). Implications of the spin-orbit effect for singlet-triplet qubit operation [Conference Poster]. https://www.osti.gov/biblio/1508937 Publication ID: 58092
  • Rudolph, M., England, T., Jock, R., Sharma, P., Mounce, A., Jacobson, N., Ward, D., Pluym, T., Silva, B., Anderson, J., Wendt, J., Lilly, M., Carroll, M., & Carroll, M. (2017). Single Shot Pauli-Blockade in Lithographically Formed Few Electron MOS Double-Quantum-Dot Using a Single Layer Design [Conference Poster]. https://www.osti.gov/biblio/1513632 Publication ID: 58098
  • Koepke, J., Scrymgeour, D., Simonson, R., Schultz, P., Baczewski, A., Muller, R., Misra, S., Carroll, M., & Carroll, M. (2017). Atomic-precision fabrication and metrology for epitaxial Si quantum devices [Conference Poster]. https://www.osti.gov/biblio/1455363 Publication ID: 56814
  • Mounce, A., Rudolph, M., Jacobson, N., Harvey-Collard, P., Wendt, J., Pluym, T., Dominguez, J., Carroll, M., & Carroll, M. (2017). Magnetic field and angular dependent singlet-triplet rotations in a donor-quantum dot qubit [Conference Poster]. https://www.osti.gov/biblio/1426375 Publication ID: 55230
  • Carroll, M., Curry, M., Mounce, A., England, T., Manginell, R., Wendt, J., Pluym, T., Carr, S., & Carr, S. (2017). Mixing-Chamber Preamplifier for Spin Qubit Readout [Conference Poster]. https://www.osti.gov/biblio/1426391 Publication ID: 55248
  • England, T., Curry, M., Carr, S., Mounce, A., Jock, R., Sharma, P., Bureau-Oxton, C., Rudolph, M., Hardin, T., Carroll, M., & Carroll, M. (2017). Comparing SiGe HBT Amplifier Circuits for Fast Single-shot Spin Readout [Conference Poster]. https://www.osti.gov/biblio/1426622 Publication ID: 55325
  • Hopkins, M., Bussmann, E., Smith, S.W., Scrymgeour, D., Brumbach, M., Hjalmarson, H.P., Schultz, P., Clem, P., Moore, C., & Moore, C. (2017). Vacuum Field Emission Models Measurements and Simulations [Conference Poster]. https://www.osti.gov/biblio/1429166 Publication ID: 55395
  • Schultz, P. (2017). The journey from forensic to predictive materials science using density functional theory. Modelling and Simulation in Materials Science and Engineering, 25(7). https://doi.org/10.1088/1361-651X/aa8846 Publication ID: 58071
  • Schultz, P. (2016). Modeling charged defects and defect levels in semiconductors and oxides with DFT: An improved inside-out perspective [Presentation]. https://www.osti.gov/biblio/1399207 Publication ID: 52707
  • Koepke, J., Scrymgeour, D., Simonson, R., Marshall, M., Ward, D., Muller, R., Schultz, P., Baczewski, A., Carroll, M., Misra, S., Bussmann, E., & Bussmann, E. (2016). Atomically Precise Single Donor Placement by STM Lithography [Conference Poster]. https://www.osti.gov/biblio/1395614 Publication ID: 52387
  • Schultz, P., Edwards, A., & Edwards, A. (2016). The Defect Band Gap [Conference Poster]. https://www.osti.gov/biblio/1420903 Publication ID: 50755
  • Schultz, P. (2016). Discriminating a deep gallium antisite defect from shallow acceptors in GaAs using supercell calculations. Physical Review B, 93(12). https://doi.org/10.1103/PhysRevB.93.125201 Publication ID: 45585
  • Schultz, P. (2016). Discriminating a deep defect from shallow acceptors in supercell calculations: Gallium antisite in GaAs [Conference Poster]. https://doi.org/10.1103/PhysRevB.93.125201 Publication ID: 49050
  • Schultz, P., Snow, C., & Snow, C. (2016). Developing mechanical properties of metal triodes for models of agig [Conference Poster]. https://www.osti.gov/biblio/1365673 Publication ID: 49103
  • Schultz, P., Snow, C., & Snow, C. (2016). Mechanical properties of metal dihydrides. Modelling and Simulation in Materials Science and Engineering, 24(3). https://doi.org/10.1088/0965-0393/24/3/035005 Publication ID: 44417
  • Ward, D.K., Zhou, X., Bartelt, N., Foster, M.E., Schultz, P., Wang, B., McCarty, K., & McCarty, K. (2015). Quantum mechanical studies of carbon structures. https://doi.org/10.2172/1227805 Publication ID: 46044
  • Bartelt, N., McCarty, K., Foster, M.E., Schultz, P., Zhou, X., Ward, D.K., & Ward, D.K. (2015). Predicting growth of graphene nanostructures using high-fidelity atomistic simulations. https://doi.org/10.2172/1221517 Publication ID: 45565
  • Moore, C., Hjalmarson, H.P., Biedermann, L., Williamson, K., Schultz, P., Jorgenson, R., & Jorgenson, R. (2015). Development of PIC-DSMC Model for Breakdown in the Presence of a Dielectric [Conference Poster]. https://www.osti.gov/biblio/1256021 Publication ID: 43768
  • Schultz, P. (2015). Modeling charged defects and defects levels in semiconductors and oxides with DFT: An improved inside-out perspective [Presentation]. https://www.osti.gov/biblio/1258241 Publication ID: 43477
  • Schultz, P. (2015). Defect reaction network in Si-doped InAs. Numerical predictions. https://doi.org/10.2172/1182682 Publication ID: 43480
  • Schultz, P., Foster, M.E., & Foster, M.E. (2015). Adapting DFT C6-corrections for modeling graphene on metal surfaces [Conference Poster]. https://www.osti.gov/biblio/1331624 Publication ID: 42545
  • Weck, P., Tikare, V., Schultz, P., Clark, B., Mitchell, J., Glazoff, M., Homer, E., & Homer, E. (2014). Documentation of Hybrid Hydride Model for Incorporation into Moose-Bison and Validation Strategy. https://doi.org/10.2172/1163123 Publication ID: 39184
  • Thompson, A., Schultz, P., Crozier, P.S., Moore, S., Swiler, L., Stephens, J., Trott, C.R., Foiles, S., Tucker, G., & Tucker, G. (2014). Automated Algorithms for Quantum-Level Accuracy in Atomistic Simulations: LDRD Final Report. https://doi.org/10.2172/1158668 Publication ID: 38622
  • Tikare, V., Weck, P., Schultz, P., Clark, B.G., & Clark, B.G. (2014). Draft of M2 Report on Integration of the Hybrid Hydride Model into INL’s MBM Framework for Review. https://doi.org/10.2172/1163299 Publication ID: 37802
  • Moussa, J., Schultz, P., & Schultz, P. (2014). Acceleration of screened-exchange density-functional calculations with approximate differential overlap [Presentation]. https://www.osti.gov/biblio/1709067 Publication ID: 40720
  • Schultz, P. (2013). Defect reaction network in Si-doped InP : numerical predictions. https://doi.org/10.2172/1096486 Publication ID: 36093
  • McCarty, K., Ward, D.K., Foster, M.E., Schultz, P., & Schultz, P. (2013). Development of an Analytical Bond Order Potential for C-H-Cu Systems [Conference]. https://www.osti.gov/biblio/1115007 Publication ID: 35217
  • Schultz, P. (2013). Interface effects on total energy calculations for radiation-induced defects. IEEE Transactions on Nuclear Science. https://www.osti.gov/biblio/1106590 Publication ID: 34771
  • Schultz, P. (2013). Off-center Tl and Na dopant centers in CsI. Journal of Physics: Condensed Matter. https://www.osti.gov/biblio/1083687 Publication ID: 34079
  • Schultz, P. (2013). MOdeling charged defects inside density functional theory band gaps: An improved inside-out perspective [Conference]. https://www.osti.gov/biblio/1079642 Publication ID: 33611
  • Thompson, A., Schultz, P., Swiler, L., Trott, C.R., Tucker, G.J., Foiles, S., & Foiles, S. (2013). Automated generation of quantum-accurate classical interatomic potentials for metals and semiconductors [Conference]. https://www.osti.gov/biblio/1069031 Publication ID: 32541
  • Schultz, P. (2013). Simple intrinsic defects in InAs :. https://doi.org/10.2172/1095951 Publication ID: 32720
  • Schultz, P. (2012). Defect and Dopant Properties in CsI and NaI [Conference]. https://www.osti.gov/biblio/1116144 Publication ID: 26204
  • Schultz, P. (2012). First-principles defect chemistry in C-doped GaAs [Conference]. https://www.osti.gov/biblio/1063559 Publication ID: 26226
  • Moussa, J., Foiles, S., Schultz, P., & Schultz, P. (2012). Simulation and modeling of the electronic structure of GaAs damage clusters. Proposed for publication in Journal of Applied Physics.. https://www.osti.gov/biblio/1062253 Publication ID: 30814
  • Muller, R., Cygan, R., Deng, J., Frischknecht, A., Hewson, J., Moffat, H., Tenney, C., Schultz, P., & Schultz, P. (2012). Modeling thermal abuse in transportation batteries. https://doi.org/10.2172/1055648 Publication ID: 30086
  • Schultz, P. (2012). Defect reaction network in C-doped GaAs : numerical predictions. https://doi.org/10.2172/1059471 Publication ID: 29505
  • Schultz, P. (2012). Defect reaction network in Si-doped GaAs : numerical predictions. https://doi.org/10.2172/1051706 Publication ID: 29552
  • Schultz, P., Moussa, J., & Moussa, J. (2012). Numerical integration of an electron exchange hole with a screened Coulomb interaction. Proposed for publication in Computer Physics Communications.. https://www.osti.gov/biblio/1061167 Publication ID: 29638
  • Snow, C., Rodriguez, M.A., Wixom, R.R., Schultz, P., Cowgill, D., Kotula, P., & Kotula, P. (2012). Effects of 3He in ErT2 and Pd [Conference]. https://www.osti.gov/biblio/1117293 Publication ID: 28133
  • Schultz, P. (2012). Simple intrinsic defects in GaAs : numerical supplement. https://doi.org/10.2172/1039410 Publication ID: 27468
  • Schultz, P. (2012). First principles predictions of intrinsic defects in aluminum arsenide, AlAs : numerical supplement. https://doi.org/10.2172/1039396 Publication ID: 27596
  • Schultz, P. (2012). Simple intrinsic defects in InP : numerical predictions. https://doi.org/10.2172/1051733 Publication ID: 27797
  • Schultz, P. (2012). Simple intrinsic defects in GaP : numerical predictions. https://doi.org/10.2172/1051731 Publication ID: 27798
  • Schultz, P. (2012). Charge trap distributions and correlated atomic relaxations in amorphous silica. Proposed for publication in Applied Physics Letters.. https://www.osti.gov/biblio/1069058 Publication ID: 26120
  • Muller, R., Frischknecht, A., Schultz, P., Deng, J., Moffat, H., & Moffat, H. (2012). Battery Abuse Modeling [Presentation]. https://www.osti.gov/biblio/1657451 Publication ID: 26121
  • Schultz, P. (2012). Retrofit of the HSE density functional [Conference]. https://www.osti.gov/biblio/1078708 Publication ID: 26794
  • Schultz, P. (2012). Simple intrinsic defects in GaP and InP [Conference]. https://www.osti.gov/biblio/1145270 Publication ID: 26855
  • Wixom, R.R., Rodriguez, M.A., Schultz, P., Cowgill, D., & Cowgill, D. (2012). Effects of 3He in ErT2 [Conference]. https://www.osti.gov/biblio/1078698 Publication ID: 26927
  • Schultz, P. (2011). First principles predictions of intrinsic defects in aluminum arsenide, AlAs [Conference]. Materials Research Society Symposium Proceedings. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=83755183854&origin=inward Publication ID: 22306
  • Schultz, P. (2011). Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC). https://doi.org/10.2172/1034882 Publication ID: 25651
  • Schultz, P. (2011). Predicting radiation defect chemistry in III-V [Presentation]. https://www.osti.gov/biblio/1661498 Publication ID: 25264
  • Schultz, P. (2011). Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution. https://doi.org/10.2172/1030400 Publication ID: 25189
  • Schultz, P. (2011). FIRST-PRINCIPLES DEFECT CHEMISTRY FOR MODELING IRRADIATED GaAs AND III-V SEMICONDUCTOR DEVICES. JOURNAL OF RADIATION EFFECTS, RESEARCH AND ENGINEERING. https://www.osti.gov/biblio/1107718 Publication ID: 23150
  • Schultz, P. (2011). First Principles Defect Chemistry for Modeling Irradiated GaAs and III-V’s [Conference]. https://www.osti.gov/biblio/1108804 Publication ID: 21981
  • Freeze, G., Arguello, J.G., Bouchard, J., Criscenti, L.J., Dewers, T., Edwards, H., Sassani, D., Schultz, P., Wang, Y., & Wang, Y. (2011). Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC) : FY10 development and integration. https://doi.org/10.2172/1011208 Publication ID: 21585
  • Edwards, H., Arguello, J.G., Bartlett, R., Bouchard, J., Freeze, G., Knupp, P., Schultz, P., Urbina, A., Wang, Y., & Wang, Y. (2011). Nuclear Energy Advanced Modeling and Simulation Waste Integrated Performance and Safety Codes (NEAMS Waste IPSC) verification and validation plan. version 1. https://doi.org/10.2172/1028943 Publication ID: 21225
  • Criscenti, L.J., Schultz, P., & Schultz, P. (2011). Overview of Upscaling from Atomistic to Continuum Models for Nuclear Waste Glass Dissolution and Making Models of Multicomponent Glass [Conference]. https://www.osti.gov/biblio/1120892 Publication ID: 21370
  • Schultz, P. (2010). Radiation defect chemistry in GaAs and III-V’s [Presentation]. https://www.osti.gov/biblio/1673933 Publication ID: 20764
  • Muller, R., Schultz, P., Cygan, R., Frischknecht, A., Larson, R., Kanouff, M.P., Hewson, J., Moffat, H., & Moffat, H. (2010). Modeling thermal abuse of Li ion transportation batteries [Conference]. https://www.osti.gov/biblio/1027028 Publication ID: 20147
  • Schultz, P., Criscenti, L.J., Sassani, D., & Sassani, D. (2010). NEAMS Waste IPSC – Subcontinuum modeling for waste forms [Presentation]. https://www.osti.gov/biblio/1675130 Publication ID: 20362
  • Arguello, J.G., McNeish, J., Schultz, P., Wang, Y., & Wang, Y. (2010). Challenge problem and milestones for : Nuclear Energy Advanced Modeling and Simulation (NEAMS) waste Integrated Performance and Safety Codes (IPSC). https://doi.org/10.2172/1011222 Publication ID: 20323
  • Schultz, P. (2010). First principles investigation of low energy E’ precursors in amorphous silica. Physical Review Letters. https://www.osti.gov/biblio/1123413 Publication ID: 18815
  • Snow, C., Schultz, P., Mattsson, T.R., Zavadil, K., Brumbach, M., & Brumbach, M. (2010). A hearty hodge podge of ErT2 research : a bit of this and a bit of that [Conference]. https://www.osti.gov/biblio/1012457 Publication ID: 18144
  • Edwards, H., Freeze, G., Schultz, P., Arguello, J.G., Bartlett, R., Wang, Y., & Wang, Y. (2009). Waste Forms and Systems Integrated Performance and Safety Codes System Design Specification [Presentation]. https://www.osti.gov/biblio/1695616 Publication ID: 16814
  • Snow, C., Wixom, R.R., Schultz, P., & Schultz, P. (2009). First principles site occupation and migration of helium in Beta-phase erbium hydride [Conference]. https://www.osti.gov/biblio/1141899 Publication ID: 16371
  • Schultz, P. (2008). Response to Comment on ‘Theory of Defect Levels and the %22Band Gap Problem%22 in SIlicon’. Physical Review Letters. https://www.osti.gov/biblio/1142844 Publication ID: 14159
  • Snow, C., Schultz, P., & Schultz, P. (2008). First principles site occupation and migration of hydrogen helium and oxygen beta-phase erbium hydride. Journal of Applied Physics, 103(12). https://doi.org/10.1063/1.2940134 Publication ID: 12561
  • Schultz, P. (2007). Beyond Black Boxes – Moving From Science to Engineering [Presentation]. https://www.osti.gov/biblio/1719095 Publication ID: 11898
  • Schultz, P. (2007). Roles of Oxygen in Crystalline GST and at the GST/TiAlN INterface [Conference]. https://www.osti.gov/biblio/1146518 Publication ID: 11842
  • Schultz, P. (2007). Is the density functional theory band gap problem truly a problem? – Defects in silicon [Presentation]. https://www.osti.gov/biblio/1721371 Publication ID: 11231
  • von Lilienfeld-Toal, O., Schultz, P., & Schultz, P. (2007). Structure and band gaps of Ga-(V) semiconductors: The challenge of pseudopotentials. Physical Review B. https://www.osti.gov/biblio/1146636 Publication ID: 11287
  • Schultz, P. (2007). Reactivities of Ultrathin Alumina Films Exposed to Intermediate Pressures of H2O: Substrate-Mediated Mechanism for Growth and Loss of Surface Order. Surface Science. https://www.osti.gov/biblio/1147850 Publication ID: 9784
  • Van Ginhoven, R., Schultz, P., Modine, N., & Modine, N. (2006). Electrical Effects from Transient Neutron Irradiation of Silicon Devices [Conference]. https://www.osti.gov/biblio/1264226 Publication ID: 7730
  • Kim, Y.-H., Tahir-Kheli, J., Schultz, P., Goddard, W.A., & Goddard, W.A. (2006). First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: Application to hexanedithiolate devices. Physical Review B – Condensed Matter and Materials Physics, 73(23). https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33745296278&origin=inward Publication ID: 6868
  • Edwards, A.H., Pineda, A.C., Schultz, P., Martin, M.G., Thompson, A., Hjalmarson, H.P., Umrigar, C.J., & Umrigar, C.J. (2006). Electronic structure of intrinsic defects in crystalline germanium telluride. Physical Review B – Condensed Matter and Materials Physics, 73(4). https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=33144464043&origin=inward Publication ID: 5217
  • Schultz, P. (2005). Quantum DFT and multiscale simulations [Conference]. https://www.osti.gov/biblio/969120 Publication ID: 5591
  • Rempe, S., Schultz, P., Chandross, M., & Chandross, M. (2005). Density functional theory study of transition metal porphine adsorption on gold surface and electric field induced conformation changes. Proposed for publication in the Journal of the American Chemical Society.. https://www.osti.gov/biblio/970708 Publication ID: 5641
  • Schultz, P. (2005). Density functional theory study of the geometry, energetics and reconstruction process of Si(111) surfaces. Journal of Physical Chemistry B. https://doi.org/10.1021/la052029s Publication ID: 5216
  • Schultz, P. (2005). Supercell issues in density functional calculations [Conference]. https://www.osti.gov/biblio/969545 Publication ID: 5014
  • Jennison, D., Schultz, P., & Schultz, P. (2005). First principles (Density Functional Theory) calculations on ErT2(111) He bubble surfaces [Conference]. https://www.osti.gov/biblio/969877 Publication ID: 5035
  • Hjalmarson, H.P., Schultz, P., & Schultz, P. (2004). Current understanding of the oxygen vacancy in SiO2 and its role in radiation effects in the MOS system [Conference]. https://www.osti.gov/biblio/957228 Publication ID: 3087
  • Hjalmarson, H.P., Edwards, A., Schultz, P., Hjalmarson, H.P., & Hjalmarson, H.P. (2003). Spontaneous ionization of hydrogen atoms at the Si-SiO2 interface. Proposed for publication in Physical Review B., 69(12). https://www.osti.gov/biblio/990012 Publication ID: 2327
  • Jennison, D., Jennison, D., Schultz, P., King, D., Zavadil, K., & Zavadil, K. (2003). BaO/W(100) thermionic emitters and the effects of Sc, Y, La, and the density functional used in computations. Proposed for publication in Surface Science Letters., 549(2). https://www.osti.gov/biblio/993919 Publication ID: 2352
  • Jennison, D., Jennison, D., Schultz, P., Sullivan, J., & Sullivan, J. (2003). Evidence for interstitial hydrogen as the dominant electronic defect in nanometer alumina films. Proposed for publication in Physical Review B – Rapid Communications, May 2003.. https://www.osti.gov/biblio/924938 Publication ID: 2215
  • Schultz, P., Nelson, J.S., & Nelson, J.S. (2001). Fast through-bond diffusion of nitrogen in silicon. Applied Physics Letters, 78(6), pp. 736-738. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=0000142944&origin=inward Publication ID: 653
  • Hjalmarson, H.P., Witczak, S., Schultz, P., Bowman, D., & Bowman, D. (2000). A Mechanism for Enhanced Low-Dose-Rate Sensitivity of Bipolar Transistors. IEEE Transactions on Nuclear Science. https://www.osti.gov/biblio/764044 Publication ID: 896
  • Lippert, R., Schultz, P., & Schultz, P. (2000). Unconstrained and Constrained Minimization, Linear Scaling, and the Grassmann Manifold: Theory and Applications. Physical Review B. https://www.osti.gov/biblio/759995 Publication ID: 739
Showing 10 of 175 publications.

June 8, 2023