Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Abstract
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC andmore »
- Authors:
-
[1];
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division, Center for Nanophase Materials Sciences, and Computer Science and Mathematics Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1185536
- Alternate Identifier(s):
- OSTI ID: 1228606
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 142; Journal Issue: 16; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Santana, Juan A., Krogel, Jaron T., Kim, Jeongnim, Kent, Paul R. C., and Reboredo, Fernando A. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo. United States: N. p., 2015.
Web. doi:10.1063/1.4919242.
Santana, Juan A., Krogel, Jaron T., Kim, Jeongnim, Kent, Paul R. C., & Reboredo, Fernando A. Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo. United States. https://doi.org/10.1063/1.4919242
Santana, Juan A., Krogel, Jaron T., Kim, Jeongnim, Kent, Paul R. C., and Reboredo, Fernando A. Tue .
"Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo". United States. https://doi.org/10.1063/1.4919242. https://www.osti.gov/servlets/purl/1185536.
@article{osti_1185536,
title = {Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo},
author = {Santana, Juan A. and Krogel, Jaron T. and Kim, Jeongnim and Kent, Paul R. C. and Reboredo, Fernando A.},
abstractNote = {We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type, and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.},
doi = {10.1063/1.4919242},
journal = {Journal of Chemical Physics},
number = 16,
volume = 142,
place = {United States},
year = {Tue Apr 28 00:00:00 EDT 2015},
month = {Tue Apr 28 00:00:00 EDT 2015}
}
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Works referenced in this record:
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited
journal, April 2010
- Casula, Michele; Moroni, Saverio; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 132, Issue 15
On the dissociation energy of O 2 and the energy of the O 2 + b 4 Σ g − state
journal, November 1992
- Cosby, P. C.; Huestis, D. L.
- The Journal of Chemical Physics, Vol. 97, Issue 9
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure
journal, October 2008
- Kolorenč, Jindřich; Mitas, Lubos
- Physical Review Letters, Vol. 101, Issue 18
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory
journal, March 2008
- Fan, Changzeng; Wang, Qiang; Li, Lixiang
- Applied Physics Letters, Vol. 92, Issue 10
Quantum Monte Carlo Studies of Transition Metal Oxides
journal, January 2010
- Mitas, L.; Kolorenc, J.
- Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of
journal, July 2014
- Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim
- Physical Review X, Vol. 4, Issue 3
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Periodic boundary conditions in ab initio calculations
journal, February 1995
- Makov, G.; Payne, M. C.
- Physical Review B, Vol. 51, Issue 7
Nonlocal pseudopotentials and diffusion Monte Carlo
journal, September 1991
- Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M.
- The Journal of Chemical Physics, Vol. 95, Issue 5
Oxygen vacancy and E C − 1 eV electron trap in ZnO
journal, October 2014
- Chicot, Gauthier; Muret, Pierre; Santailler, Jean-Louis
- Journal of Physics D: Applied Physics, Vol. 47, Issue 46
Hydrogen as a Cause of Doping in Zinc Oxide
journal, July 2000
- Van de Walle, Chris G.
- Physical Review Letters, Vol. 85, Issue 5
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008
- Lany, Stephan; Zunger, Alex
- Physical Review B, Vol. 78, Issue 23, Article No. 235104
The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states
journal, August 2009
- Zack, L. N.; Pulliam, R. L.; Ziurys, L. M.
- Journal of Molecular Spectroscopy, Vol. 256, Issue 2
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping: Oxygen vacancy and nitrogen doping in ZnO
journal, August 2013
- Boonchun, Adisak; Lambrecht, Walter R. L.
- physica status solidi (b)
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
From the computer to the laboratory: materials discovery and design using first-principles calculations
journal, May 2012
- Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping
- Journal of Materials Science, Vol. 47, Issue 21
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
journal, May 2010
- Esler, K. P.; Cohen, R. E.; Militzer, B.
- Physical Review Letters, Vol. 104, Issue 18
Electronic properties of vacancy related defects in ZnO induced by mechanical polishing
journal, September 2011
- Quemener, V.; Vines, L.; Monakhov, E. V.
- Applied Physics Letters, Vol. 99, Issue 11
Characteristics of point defects in the green luminescence from Zn- and O-rich ZnO
journal, September 2012
- Ton-That, C.; Weston, L.; Phillips, M. R.
- Physical Review B, Vol. 86, Issue 11
Accuracy of quantum Monte Carlo methods for point defects in solids
journal, August 2010
- Parker, William D.; Wilkins, John W.; Hennig, Richard G.
- physica status solidi (b), Vol. 248, Issue 2
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
journal, August 2011
- Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 17
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo
journal, June 2005
- Alfè, D.; Gillan, M. J.
- Physical Review B, Vol. 71, Issue 22
The Computational Materials Repository
journal, November 2012
- Landis, David D.; Hummelshoj, Jens S.; Nestorov, Svetlozar
- Computing in Science & Engineering, Vol. 14, Issue 6
Point defects in ZnO: an approach from first principles
journal, June 2011
- Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi
- Science and Technology of Advanced Materials, Vol. 12, Issue 3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Perspective: Fifty years of density-functional theory in chemical physics
journal, May 2014
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 140, Issue 18
First-principles calculations for point defects in solids
journal, March 2014
- Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann
- Reviews of Modern Physics, Vol. 86, Issue 1
Role of Si and Ge as impurities in ZnO
journal, November 2009
- Lyons, J. L.; Janotti, A.; Van de Walle, C. G.
- Physical Review B, Vol. 80, Issue 20
Vacancy defects in (Zn, Mn)O
journal, July 2007
- Tuomisto, F.; Mycielski, A.; Grasza, K.
- Superlattices and Microstructures, Vol. 42, Issue 1-6
Optimization of quantum Monte Carlo wave functions by energy minimization
journal, February 2007
- Toulouse, Julien; Umrigar, C. J.
- The Journal of Chemical Physics, Vol. 126, Issue 8
Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo
journal, September 2014
- Tipton, William W.; Drummond, Neil D.; Hennig, Richard G.
- Physical Review B, Vol. 90, Issue 12
Applications of quantum Monte Carlo methods in condensed systems
journal, January 2011
- Kolorenč, Jindřich; Mitas, Lubos
- Reports on Progress in Physics, Vol. 74, Issue 2
Geminal wave functions with Jastrow correlation: A first application to atoms
journal, October 2003
- Casula, Michele; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 119, Issue 13
Calculation of Formation Energy of Oxygen Vacancy in ZnO Based on Photoluminescence Measurements
journal, June 2010
- Kim, Yongseon; Kang, Shinhoo
- The Journal of Physical Chemistry B, Vol. 114, Issue 23
Towards an exact description of electronic wavefunctions in real solids
journal, December 2012
- Booth, George H.; Grüneis, Andreas; Kresse, Georg
- Nature, Vol. 493, Issue 7432
Evidences of V O , V Z n , and O i defects as the green luminescence origins in ZnO
journal, December 2013
- Lv, Jinpeng; Li, Chundong
- Applied Physics Letters, Vol. 103, Issue 23
Rich Variety of Defects in ZnO via an Attractive Interaction between O Vacancies and Zn Interstitials: Origin of -Type Doping
journal, February 2009
- Kim, Yong-Sung; Park, C. H.
- Physical Review Letters, Vol. 102, Issue 8
A comparison of ZnO and ZnO−
journal, November 1998
- Bauschlicher, Charles W.; Partridge, Harry
- The Journal of Chemical Physics, Vol. 109, Issue 19
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
Defects in ZnO
journal, October 2009
- McCluskey, M. D.; Jokela, S. J.
- Journal of Applied Physics, Vol. 106, Issue 7
Beyond the locality approximation in the standard diffusion Monte Carlo method
journal, October 2006
- Casula, Michele
- Physical Review B, Vol. 74, Issue 16
First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach
journal, May 2008
- Paudel, Tula R.; Lambrecht, Walter R. L.
- Physical Review B, Vol. 77, Issue 20
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field
journal, October 1993
- Ortiz, G.; Ceperley, D. M.; Martin, R. M.
- Physical Review Letters, Vol. 71, Issue 17
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
journal, March 2008
- Pozzo, M.; Alfè, D.
- Physical Review B, Vol. 77, Issue 10
Which electronic structure method for the study of defects: A commentary
journal, August 2010
- Lambrecht, Walter R. L.
- physica status solidi (b), Vol. 248, Issue 7
Observation of Zn vacancies in ZnO grown by chemical vapor transport
journal, March 2006
- Tuomisto, F.; Saarinen†, K.; Grasza, K.
- physica status solidi (b), Vol. 243, Issue 4
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study
journal, September 2010
- Boonchun, Adisak; Lambrecht, Walter R. L.
- physica status solidi (b), Vol. 248, Issue 5
Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations
journal, January 2009
- Sola, E.; Brodholt, J. P.; Alfè, D.
- Physical Review B, Vol. 79, Issue 2
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
Infrared dielectric functions and phonon modes of high-quality ZnO films
journal, January 2003
- Ashkenov, N.; Mbenkum, B. N.; Bundesmann, C.
- Journal of Applied Physics, Vol. 93, Issue 1
Accurate pseudopotential description of the GW bandstructure of ZnO
journal, September 2011
- Dixit, H.; Saniz, R.; Lamoen, D.
- Computer Physics Communications, Vol. 182, Issue 9
The high-throughput highway to computational materials design
journal, February 2013
- Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
- Nature Materials, Vol. 12, Issue 3
Correlated geminal wave function for molecules: An efficient resonating valence bond approach
journal, October 2004
- Casula, Michele; Attaccalite, Claudio; Sorella, Sandro
- The Journal of Chemical Physics, Vol. 121, Issue 15
Properties of the oxygen vacancy in ZnO
journal, April 2007
- Hofmann, D. M.; Pfisterer, D.; Sann, J.
- Applied Physics A, Vol. 88, Issue 1
Advances in electronic structure methods for defects and impurities in solids
journal, November 2010
- Van de Walle, Chris G.; Janotti, Anderson
- physica status solidi (b), Vol. 248, Issue 1
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods
journal, August 2006
- Balabanov, Nikolai B.; Peterson, Kirk A.
- The Journal of Chemical Physics, Vol. 125, Issue 7
QWalk: A quantum Monte Carlo program for electronic structure
journal, May 2009
- Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos
- Journal of Computational Physics, Vol. 228, Issue 9
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm
journal, December 2011
- Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy
- The Journal of Chemical Physics, Vol. 135, Issue 24
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
journal, June 2008
- Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao
- Physical Review B, Vol. 77, Issue 24
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations
journal, September 2008
- Dewaele, Agnès; Torrent, Marc; Loubeyre, Paul
- Physical Review B, Vol. 78, Issue 10
Finite-Size Error in Many-Body Simulations with Long-Range Interactions
journal, August 2006
- Chiesa, Simone; Ceperley, David M.; Martin, Richard M.
- Physical Review Letters, Vol. 97, Issue 7
Native point defects in ZnO
journal, October 2007
- Janotti, Anderson; Van de Walle, Chris G.
- Physical Review B, Vol. 76, Issue 16
Functional Ion Defects in Transition Metal Oxides
journal, August 2013
- Kalinin, S. V.; Spaldin, N. A.
- Science, Vol. 341, Issue 6148
Finite-size errors in continuum quantum Monte Carlo calculations
journal, September 2008
- Drummond, N. D.; Needs, R. J.; Sorouri, A.
- Physical Review B, Vol. 78, Issue 12
Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations
journal, January 2011
- Vidya, R.; Ravindran, P.; Fjellvåg, H.
- Physical Review B, Vol. 83, Issue 4
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
journal, September 2013
- Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry
- New Journal of Physics, Vol. 15, Issue 9
Valence-band ordering in ZnO
journal, July 1999
- Reynolds, D. C.; Look, D. C.; Jogai, B.
- Physical Review B, Vol. 60, Issue 4
Inverted equations of state for solids under high pressures
journal, September 2011
- Chauhan, R. S.; Lal, K.; Singh, C. P.
- Indian Journal of Physics, Vol. 85, Issue 9
Fundamentals of zinc oxide as a semiconductor
journal, October 2009
- Janotti, Anderson; Van de Walle, Chris G.
- Reports on Progress in Physics, Vol. 72, Issue 12
Carbon as a Shallow Donor in Transparent Conducting Oxides
journal, December 2014
- Lyons, J. L.; Steiauf, D.; Janotti, A.
- Physical Review Applied, Vol. 2, Issue 6
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials
journal, August 2013
- Wagner, Lucas K.
- International Journal of Quantum Chemistry, Vol. 114, Issue 2
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
journal, February 1985
- Leslie, M.; Gillan, N. J.
- Journal of Physics C: Solid State Physics, Vol. 18, Issue 5
Transferable relativistic Dirac-Slater pseudopotentials
journal, July 2000
- Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.
- Physical Review B, Vol. 62, Issue 4
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals
journal, March 2010
- Clark, S. J.; Robertson, J.; Lany, S.
- Physical Review B, Vol. 81, Issue 11
Hybrid algorithms in quantum Monte Carlo
journal, December 2012
- Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy
- Journal of Physics: Conference Series, Vol. 402
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013
- Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
- APL Materials, Vol. 1, Issue 1
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013
- Saal, James E.; Kirklin, Scott; Aykol, Muratahan
- JOM, Vol. 65, Issue 11
Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO
journal, February 1989
- Albertsson, J.; Abrahams, S. C.; Kvick, Å ;.
- Acta Crystallographica Section B Structural Science, Vol. 45, Issue 1
Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
journal, April 2013
- Reshak, Ali H.; Jamal, Morteza
- Journal of Alloys and Compounds, Vol. 555
Review of zincblende ZnO: Stability of metastable ZnO phases
journal, October 2007
- Ashrafi, A.; Jagadish, C.
- Journal of Applied Physics, Vol. 102, Issue 7
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Quantum Monte Carlo and Related Approaches
journal, December 2011
- Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A.
- Chemical Reviews, Vol. 112, Issue 1
Evolution of deep electronic states in ZnO during heat treatment in oxygen- and zinc-rich ambients
journal, March 2012
- Quemener, V.; Vines, L.; Monakhov, E. V.
- Applied Physics Letters, Vol. 100, Issue 11
Quantum Monte Carlo study of high-pressure cubic TiO 2
journal, June 2012
- Abbasnejad, M.; Shojaee, E.; Mohammadizadeh, M. R.
- Applied Physics Letters, Vol. 100, Issue 26
Evidence for Native-Defect Donors in -Type ZnO
journal, November 2005
- Look, D. C.; Farlow, G. C.; Reunchan, Pakpoom
- Physical Review Letters, Vol. 95, Issue 22
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects
journal, May 2006
- Erhart, Paul; Albe, Karsten; Klein, Andreas
- Physical Review B, Vol. 73, Issue 20
A comprehensive review of ZnO materials and devices
journal, August 2005
- Özgür, Ü.; Alivov, Ya. I.; Liu, C.
- Journal of Applied Physics, Vol. 98, Issue 4
Point defects in ZnO: Electron paramagnetic resonance study
journal, December 2009
- Vlasenko, Leonid S.
- Physica B: Condensed Matter, Vol. 404, Issue 23-24
Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping
journal, October 2013
- Boonchun, Adisak; Lambrecht, Walter R. L.
- physica status solidi (b), Vol. 250, Issue 10
QWalk: A Quantum Monte Carlo Program for Electronic Structure
preprint, January 2007
- Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos
- arXiv
Finite-size correction in many-body electronic structure calculations
text, January 2007
- Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry
- arXiv
Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations
text, January 2008
- Reboredo, Fernando A.; Hood, Randolph Q.; Kent, Paul R. C.
- arXiv
Manybody GW calculation of the oxygen vacancy in ZnO
text, January 2009
- Lany, Stephan; Zunger, Alex
- arXiv
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited
text, January 2010
- Casula, Michele; Moroni, Saverio; Sorella, Sandro
- arXiv
Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm
text, January 2011
- Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy
- arXiv
Oxygen vacancy and EC - 1 eV electron trap in ZnO
text, January 2014
- Chicot, Gauthier; Muret, Pierre; Pernot, Julien
- arXiv
Equations of state and stability of MgSiO$_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations
text, January 2014
- Lin, Yangzheng; Cohen, R. E.; Stackhouse, Stephen
- arXiv
Correlated geminal wave function for molecules: an efficient resonating valence bond approach
text, January 2004
- Casula, M.; Attaccalite, C.; Sorella, S.
- arXiv
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
text, January 2005
- Lany, S.; Zunger, A.
- arXiv
The Finite Size Error in Many-body Simulations with long-Ranged Interactions
text, January 2006
- Chiesa, Simone; Ceperley, David M.; Martin, Richard M.
- arXiv
Finite size errors in quantum many-body simulations of extended systems
text, January 1998
- Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J.
- arXiv
Transferable relativistic Dirac-Slater pseudopotentials
text, January 1999
- Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.
- arXiv
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- Lyons, John L.; Van de Walle, Chris G.
- npj Computational Materials, Vol. 3, Issue 1
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- Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 27
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- Mitra, Chandrima; Krogel, Jaron T.; Santana, Juan A.
- The Journal of Chemical Physics, Vol. 143, Issue 16
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- Krogel, Jaron T.; Kent, P. R. C.
- The Journal of Chemical Physics, Vol. 146, Issue 24
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- Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.
- The Journal of Chemical Physics, Vol. 147, Issue 2
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- Jana, Subrata; Patra, Abhilash; Constantin, Lucian A.
- The Journal of Chemical Physics, Vol. 152, Issue 4
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- Wagner, Lucas K.; Ceperley, David M.
- Reports on Progress in Physics, Vol. 79, Issue 9
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- Karki, Pragalv; Loh, Yen Lee
- Journal of Physics: Condensed Matter, Vol. 30, Issue 38
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- Luo, Ye; Benali, Anouar; Shulenburger, Luke
- New Journal of Physics, Vol. 18, Issue 11
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journal, February 2017
- Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif
- Physical Review B, Vol. 95, Issue 7
Electronic properties of doped and defective NiO: A quantum Monte Carlo study
journal, December 2017
- Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan
- Physical Review Materials, Vol. 1, Issue 7
Defect energetics of cubic hafnia from quantum Monte Carlo simulations
journal, July 2019
- Chimata, Raghuveer; Shin, Hyeondeok; Benali, Anouar
- Physical Review Materials, Vol. 3, Issue 7
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
journal, December 2015
- Yu, Jaehyung; Wagner, Lucas K.; Ertekin, Elif
- The Journal of Chemical Physics, Vol. 143, Issue 22
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
journal, May 2016
- Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.
- The Journal of Chemical Physics, Vol. 144, Issue 17
Structural, electronic, and magnetic properties of bulk and epitaxial through diffusion Monte Carlo
journal, December 2019
- Saritas, Kayahan; Krogel, Jaron T.; Okamoto, Satoshi
- Physical Review Materials, Vol. 3, Issue 12
Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
journal, July 2019
- Zhao, Luning; Neuscamman, Eric
- Physical Review Letters, Vol. 123, Issue 3
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
text, January 2016
- Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.
- arXiv
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018
- Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D.
- arXiv
Defect energetics of cubic hafnia from quantum Monte Carlo simulations
text, January 2019
- Chimata, Raghuveer; Shin, Hyeondeok; Benali, Anouar
- arXiv