Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

Santana, Juan A.; Krogel, Jaron T.; Kim, Jeongnim; Kent, Paul R.  C.; Reboredo, Fernando A.

doi:10.1063/1.4919242

Title: Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4919242· OSTI ID:1185536

^[1]; Krogel, Jaron T. ^[1]; Kim, Jeongnim ^[1]; Kent, Paul R. C. ^[2]; Reboredo, Fernando A. ^[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

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185536

Alternate ID(s):: OSTI ID: 1228606

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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References (110)

Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited Casula, Michele; Moroni, Saverio; Sorella, Sandro The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3380831	journal	April 2010
On the dissociation energy of O ₂ and the energy of the O ₂ ⁺ b ⁴ Σ _g ⁻ state Cosby, P. C.; Huestis, D. L. The Journal of Chemical Physics, Vol. 97, Issue 9 https://doi.org/10.1063/1.463720	journal	November 1992
Quantum Monte Carlo Calculations of Structural Properties of FeO Under Pressure Kolorenč, Jindřich; Mitas, Lubos Physical Review Letters, Vol. 101, Issue 18 https://doi.org/10.1103/physrevlett.101.185502	journal	October 2008
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory Fan, Changzeng; Wang, Qiang; Li, Lixiang Applied Physics Letters, Vol. 92, Issue 10 https://doi.org/10.1063/1.2895635	journal	March 2008
Quantum Monte Carlo Studies of Transition Metal Oxides Mitas, L.; Kolorenc, J. Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1 https://doi.org/10.2138/rmg.2010.71.7	journal	January 2010
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of ${Ca}_{2} {CuO}_{3}$ Foyevtsova, Kateryna; Krogel, Jaron T.; Kim, Jeongnim Physical Review X, Vol. 4, Issue 3 https://doi.org/10.1103/physrevx.4.031003	journal	July 2014
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Periodic boundary conditions in ab initio calculations Makov, G.; Payne, M. C. Physical Review B, Vol. 51, Issue 7 https://doi.org/10.1103/PhysRevB.51.4014	journal	February 1995
Nonlocal pseudopotentials and diffusion Monte Carlo Mitáš, Luboš; Shirley, Eric L.; Ceperley, David M. The Journal of Chemical Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.460849	journal	September 1991
Oxygen vacancy and E _C − 1 eV electron trap in ZnO Chicot, Gauthier; Muret, Pierre; Santailler, Jean-Louis Journal of Physics D: Applied Physics, Vol. 47, Issue 46 https://doi.org/10.1088/0022-3727/47/46/465103	journal	October 2014
Hydrogen as a Cause of Doping in Zinc Oxide Van de Walle, Chris G. Physical Review Letters, Vol. 85, Issue 5 https://doi.org/10.1103/PhysRevLett.85.1012	journal	July 2000
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
The pure rotational spectrum of ZnO in the X1Σ+ and a3Πi states Zack, L. N.; Pulliam, R. L.; Ziurys, L. M. Journal of Molecular Spectroscopy, Vol. 256, Issue 2 https://doi.org/10.1016/j.jms.2009.04.001	journal	August 2009
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping: Oxygen vacancy and nitrogen doping in ZnO Boonchun, Adisak; Lambrecht, Walter R. L. physica status solidi (b) https://doi.org/10.1002/pssb.201300010	journal	August 2013
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
From the computer to the laboratory: materials discovery and design using first-principles calculations Hautier, Geoffroy; Jain, Anubhav; Ong, Shyue Ping Journal of Materials Science, Vol. 47, Issue 21 https://doi.org/10.1007/s10853-012-6424-0	journal	May 2012
Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations Esler, K. P.; Cohen, R. E.; Militzer, B. Physical Review Letters, Vol. 104, Issue 18 https://doi.org/10.1103/PhysRevLett.104.185702	journal	May 2010
Electronic properties of vacancy related defects in ZnO induced by mechanical polishing Quemener, V.; Vines, L.; Monakhov, E. V. Applied Physics Letters, Vol. 99, Issue 11 https://doi.org/10.1063/1.3638470	journal	September 2011
Characteristics of point defects in the green luminescence from Zn- and O-rich ZnO Ton-That, C.; Weston, L.; Phillips, M. R. Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115205	journal	September 2012
Accuracy of quantum Monte Carlo methods for point defects in solids Parker, William D.; Wilkins, John W.; Hennig, Richard G. physica status solidi (b), Vol. 248, Issue 2 https://doi.org/10.1002/pssb.201046149	journal	August 2010
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule The Journal of Physical Chemistry Letters, Vol. 2, Issue 17 https://doi.org/10.1021/jz200866s	journal	August 2011
Schottky defect formation energy in MgO calculated by diffusion Monte Carlo Alfè, D.; Gillan, M. J. Physical Review B, Vol. 71, Issue 22 https://doi.org/10.1103/physrevb.71.220101	journal	June 2005
The Computational Materials Repository Landis, David D.; Hummelshoj, Jens S.; Nestorov, Svetlozar Computing in Science & Engineering, Vol. 14, Issue 6 https://doi.org/10.1109/MCSE.2012.16	journal	November 2012
Point defects in ZnO: an approach from first principles Oba, Fumiyasu; Choi, Minseok; Togo, Atsushi Science and Technology of Advanced Materials, Vol. 12, Issue 3 https://doi.org/10.1088/1468-6996/12/3/034302	journal	June 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Perspective: Fifty years of density-functional theory in chemical physics Becke, Axel D. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869598	journal	May 2014
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Role of Si and Ge as impurities in ZnO Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevB.80.205113	journal	November 2009
Vacancy defects in (Zn, Mn)O Tuomisto, F.; Mycielski, A.; Grasza, K. Superlattices and Microstructures, Vol. 42, Issue 1-6 https://doi.org/10.1016/j.spmi.2007.04.071	journal	July 2007
Optimization of quantum Monte Carlo wave functions by energy minimization Toulouse, Julien; Umrigar, C. J. The Journal of Chemical Physics, Vol. 126, Issue 8 https://doi.org/10.1063/1.2437215	journal	February 2007
Importance of high-angular-momentum channels in pseudopotentials for quantum Monte Carlo Tipton, William W.; Drummond, Neil D.; Hennig, Richard G. Physical Review B, Vol. 90, Issue 12 https://doi.org/10.1103/PhysRevB.90.125110	journal	September 2014
Applications of quantum Monte Carlo methods in condensed systems Kolorenč, Jindřich; Mitas, Lubos Reports on Progress in Physics, Vol. 74, Issue 2 https://doi.org/10.1088/0034-4885/74/2/026502	journal	January 2011
Geminal wave functions with Jastrow correlation: A first application to atoms Casula, Michele; Sorella, Sandro The Journal of Chemical Physics, Vol. 119, Issue 13 https://doi.org/10.1063/1.1604379	journal	October 2003
Calculation of Formation Energy of Oxygen Vacancy in ZnO Based on Photoluminescence Measurements Kim, Yongseon; Kang, Shinhoo The Journal of Physical Chemistry B, Vol. 114, Issue 23 https://doi.org/10.1021/jp100086v	journal	June 2010
Towards an exact description of electronic wavefunctions in real solids Booth, George H.; Grüneis, Andreas; Kresse, Georg Nature, Vol. 493, Issue 7432 https://doi.org/10.1038/nature11770	journal	December 2012
Evidences of V _O , V _Z _n , and O _i defects as the green luminescence origins in ZnO Lv, Jinpeng; Li, Chundong Applied Physics Letters, Vol. 103, Issue 23 https://doi.org/10.1063/1.4844735	journal	December 2013
Rich Variety of Defects in ZnO via an Attractive Interaction between O Vacancies and Zn Interstitials: Origin of $n$ -Type Doping Kim, Yong-Sung; Park, C. H. Physical Review Letters, Vol. 102, Issue 8 https://doi.org/10.1103/PhysRevLett.102.086403	journal	February 2009
A comparison of ZnO and ZnO− Bauschlicher, Charles W.; Partridge, Harry The Journal of Chemical Physics, Vol. 109, Issue 19 https://doi.org/10.1063/1.477506	journal	November 1998
Optimized pseudopotentials Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios Physical Review B, Vol. 41, Issue 2 https://doi.org/10.1103/PhysRevB.41.1227	journal	January 1990
Defects in ZnO McCluskey, M. D.; Jokela, S. J. Journal of Applied Physics, Vol. 106, Issue 7 https://doi.org/10.1063/1.3216464	journal	October 2009
Beyond the locality approximation in the standard diffusion Monte Carlo method Casula, Michele Physical Review B, Vol. 74, Issue 16 https://doi.org/10.1103/PhysRevB.74.161102	journal	October 2006
First-principles calculation of the O vacancy in ZnO: A self-consistent gap-corrected approach Paudel, Tula R.; Lambrecht, Walter R. L. Physical Review B, Vol. 77, Issue 20 https://doi.org/10.1103/PhysRevB.77.205202	journal	May 2008
New stochastic method for systems with broken time-reversal symmetry: 2D fermions in a magnetic field Ortiz, G.; Ceperley, D. M.; Martin, R. M. Physical Review Letters, Vol. 71, Issue 17 https://doi.org/10.1103/PhysRevLett.71.2777	journal	October 1993
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations Pozzo, M.; Alfè, D. Physical Review B, Vol. 77, Issue 10 https://doi.org/10.1103/PhysRevB.77.104103	journal	March 2008
Which electronic structure method for the study of defects: A commentary Lambrecht, Walter R. L. physica status solidi (b), Vol. 248, Issue 7 https://doi.org/10.1002/pssb.201046327	journal	August 2010
Observation of Zn vacancies in ZnO grown by chemical vapor transport Tuomisto, F.; Saarinen†, K.; Grasza, K. physica status solidi (b), Vol. 243, Issue 4 https://doi.org/10.1002/pssb.200564658	journal	March 2006
Quantum Monte Carlo simulations of solids Foulkes, W. M. C.; Mitas, L.; Needs, R. J. Reviews of Modern Physics, Vol. 73, Issue 1 https://doi.org/10.1103/RevModPhys.73.33	journal	January 2001
Critical evaluation of the LDA + U approach for band gap corrections in point defect calculations: The oxygen vacancy in ZnO case study Boonchun, Adisak; Lambrecht, Walter R. L. physica status solidi (b), Vol. 248, Issue 5 https://doi.org/10.1002/pssb.201046328	journal	September 2010
Equation of state of hexagonal closed packed iron under Earth’s core conditions from quantum Monte Carlo calculations Sola, E.; Brodholt, J. P.; Alfè, D. Physical Review B, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRevB.79.024107	journal	January 2009
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms Lin, C.; Zong, F. H.; Ceperley, D. M. Physical Review E, Vol. 64, Issue 1 https://doi.org/10.1103/physreve.64.016702	journal	June 2001
Infrared dielectric functions and phonon modes of high-quality ZnO films Ashkenov, N.; Mbenkum, B. N.; Bundesmann, C. Journal of Applied Physics, Vol. 93, Issue 1 https://doi.org/10.1063/1.1526935	journal	January 2003
Accurate pseudopotential description of the GW bandstructure of ZnO Dixit, H.; Saniz, R.; Lamoen, D. Computer Physics Communications, Vol. 182, Issue 9 https://doi.org/10.1016/j.cpc.2011.02.001	journal	September 2011
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Correlated geminal wave function for molecules: An efficient resonating valence bond approach Casula, Michele; Attaccalite, Claudio; Sorella, Sandro The Journal of Chemical Physics, Vol. 121, Issue 15 https://doi.org/10.1063/1.1794632	journal	October 2004
Properties of the oxygen vacancy in ZnO Hofmann, D. M.; Pfisterer, D.; Sann, J. Applied Physics A, Vol. 88, Issue 1 https://doi.org/10.1007/s00339-007-3956-2	journal	April 2007
Advances in electronic structure methods for defects and impurities in solids Van de Walle, Chris G.; Janotti, Anderson physica status solidi (b), Vol. 248, Issue 1 https://doi.org/10.1002/pssb.201046290	journal	November 2010
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods Balabanov, Nikolai B.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.2335444	journal	August 2006
QWalk: A quantum Monte Carlo program for electronic structure Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos Journal of Computational Physics, Vol. 228, Issue 9 https://doi.org/10.1016/j.jcp.2009.01.017	journal	May 2009
Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy The Journal of Chemical Physics, Vol. 135, Issue 24 https://doi.org/10.1063/1.3665391	journal	December 2011
Defect energetics in ZnO: A hybrid Hartree-Fock density functional study Oba, Fumiyasu; Togo, Atsushi; Tanaka, Isao Physical Review B, Vol. 77, Issue 24 https://doi.org/10.1103/PhysRevB.77.245202	journal	June 2008
Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations Dewaele, Agnès; Torrent, Marc; Loubeyre, Paul Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104102	journal	September 2008
Finite-Size Error in Many-Body Simulations with Long-Range Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. Physical Review Letters, Vol. 97, Issue 7 https://doi.org/10.1103/PhysRevLett.97.076404	journal	August 2006
Native point defects in ZnO Janotti, Anderson; Van de Walle, Chris G. Physical Review B, Vol. 76, Issue 16 https://doi.org/10.1103/PhysRevB.76.165202	journal	October 2007
Functional Ion Defects in Transition Metal Oxides Kalinin, S. V.; Spaldin, N. A. Science, Vol. 341, Issue 6148 https://doi.org/10.1126/science.1243098	journal	August 2013
Finite-size errors in continuum quantum Monte Carlo calculations Drummond, N. D.; Needs, R. J.; Sorouri, A. Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.125106	journal	September 2008
Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations Vidya, R.; Ravindran, P.; Fjellvåg, H. Physical Review B, Vol. 83, Issue 4 https://doi.org/10.1103/PhysRevB.83.045206	journal	January 2011
Excited state calculations in solids by auxiliary-field quantum Monte Carlo Ma, Fengjie; Zhang, Shiwei; Krakauer, Henry New Journal of Physics, Vol. 15, Issue 9 https://doi.org/10.1088/1367-2630/15/9/093017	journal	September 2013
Valence-band ordering in ZnO Reynolds, D. C.; Look, D. C.; Jogai, B. Physical Review B, Vol. 60, Issue 4 https://doi.org/10.1103/PhysRevB.60.2340	journal	July 1999
Inverted equations of state for solids under high pressures Chauhan, R. S.; Lal, K.; Singh, C. P. Indian Journal of Physics, Vol. 85, Issue 9 https://doi.org/10.1007/s12648-011-0157-9	journal	September 2011
Fundamentals of zinc oxide as a semiconductor Janotti, Anderson; Van de Walle, Chris G. Reports on Progress in Physics, Vol. 72, Issue 12 https://doi.org/10.1088/0034-4885/72/12/126501	journal	October 2009
Carbon as a Shallow Donor in Transparent Conducting Oxides Lyons, J. L.; Steiauf, D.; Janotti, A. Physical Review Applied, Vol. 2, Issue 6 https://doi.org/10.1103/PhysRevApplied.2.064005	journal	December 2014
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials Wagner, Lucas K. International Journal of Quantum Chemistry, Vol. 114, Issue 2 https://doi.org/10.1002/qua.24526	journal	August 2013
The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method Leslie, M.; Gillan, N. J. Journal of Physics C: Solid State Physics, Vol. 18, Issue 5 https://doi.org/10.1088/0022-3719/18/5/005	journal	February 1985
Transferable relativistic Dirac-Slater pseudopotentials Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M. Physical Review B, Vol. 62, Issue 4 https://doi.org/10.1103/PhysRevB.62.2311	journal	July 2000
Intrinsic defects in ZnO calculated by screened exchange and hybrid density functionals Clark, S. J.; Robertson, J.; Lany, S. Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.115311	journal	March 2010
Hybrid algorithms in quantum Monte Carlo Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy Journal of Physics: Conference Series, Vol. 402 https://doi.org/10.1088/1742-6596/402/1/012008	journal	December 2012
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
Atomic displacement, anharmonic thermal vibration, expansivity and pyroelectric coefficient thermal dependences in ZnO Albertsson, J.; Abrahams, S. C.; Kvick, Å ;. Acta Crystallographica Section B Structural Science, Vol. 45, Issue 1 https://doi.org/10.1107/S0108768188010109	journal	February 1989
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) Reshak, Ali H.; Jamal, Morteza Journal of Alloys and Compounds, Vol. 555 https://doi.org/10.1016/j.jallcom.2012.12.028	journal	April 2013
Review of zincblende ZnO: Stability of metastable ZnO phases Ashrafi, A.; Jagadish, C. Journal of Applied Physics, Vol. 102, Issue 7 https://doi.org/10.1063/1.2787957	journal	October 2007
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Quantum Monte Carlo and Related Approaches Austin, Brian M.; Zubarev, Dmitry Yu.; Lester, William A. Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2001564	journal	December 2011
Evolution of deep electronic states in ZnO during heat treatment in oxygen- and zinc-rich ambients Quemener, V.; Vines, L.; Monakhov, E. V. Applied Physics Letters, Vol. 100, Issue 11 https://doi.org/10.1063/1.3693612	journal	March 2012
Quantum Monte Carlo study of high-pressure cubic TiO ₂ Abbasnejad, M.; Shojaee, E.; Mohammadizadeh, M. R. Applied Physics Letters, Vol. 100, Issue 26 https://doi.org/10.1063/1.4730608	journal	June 2012
Evidence for Native-Defect Donors in $n$ -Type ZnO Look, D. C.; Farlow, G. C.; Reunchan, Pakpoom Physical Review Letters, Vol. 95, Issue 22 https://doi.org/10.1103/PhysRevLett.95.225502	journal	November 2005
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects Erhart, Paul; Albe, Karsten; Klein, Andreas Physical Review B, Vol. 73, Issue 20 https://doi.org/10.1103/PhysRevB.73.205203	journal	May 2006
A comprehensive review of ZnO materials and devices Özgür, Ü.; Alivov, Ya. I.; Liu, C. Journal of Applied Physics, Vol. 98, Issue 4 https://doi.org/10.1063/1.1992666	journal	August 2005
Point defects in ZnO: Electron paramagnetic resonance study Vlasenko, Leonid S. Physica B: Condensed Matter, Vol. 404, Issue 23-24 https://doi.org/10.1016/j.physb.2009.08.149	journal	December 2009
Continuum variational and diffusion quantum Monte Carlo calculations Needs, R. J.; Towler, M. D.; Drummond, N. D. Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/023201	journal	December 2009
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets Chen, Ruyi; Cui, Qirui; Liao, Liyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23414-3	journal	May 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Electronic structure of defects and doping in ZnO: Oxygen vacancy and nitrogen doping Boonchun, Adisak; Lambrecht, Walter R. L. physica status solidi (b), Vol. 250, Issue 10 https://doi.org/10.1002/pssb.201370567	journal	October 2013
QWalk: A Quantum Monte Carlo Program for Electronic Structure Wagner, Lucas K.; Bajdich, Michal; Mitas, Lubos arXiv https://doi.org/10.48550/arxiv.0710.4361	preprint	January 2007
Finite-size correction in many-body electronic structure calculations Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry arXiv https://doi.org/10.48550/arxiv.0711.0921	text	January 2007
Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations Reboredo, Fernando A.; Hood, Randolph Q.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.0808.3417	text	January 2008
Manybody GW calculation of the oxygen vacancy in ZnO Lany, Stephan; Zunger, Alex arXiv https://doi.org/10.48550/arxiv.0910.2962	text	January 2009
Size-consistent variational approaches to non-local pseudopotentials: standard and lattice regularized diffusion Monte Carlo methods revisited Casula, Michele; Moroni, Saverio; Sorella, Sandro arXiv https://doi.org/10.48550/arxiv.1002.0356	text	January 2010
Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm Clark, Bryan K.; Morales, Miguel A.; McMinis, Jeremy arXiv https://doi.org/10.48550/arxiv.1106.2456	text	January 2011
Oxygen vacancy and EC - 1 eV electron trap in ZnO Chicot, Gauthier; Muret, Pierre; Pernot, Julien arXiv https://doi.org/10.48550/arxiv.1401.6851	text	January 2014
Equations of state and stability of MgSiO$_3$ perovskite and post-perovskite phases from quantum Monte Carlo simulations Lin, Yangzheng; Cohen, R. E.; Stackhouse, Stephen arXiv https://doi.org/10.48550/arxiv.1407.6070	text	January 2014
Correlated geminal wave function for molecules: an efficient resonating valence bond approach Casula, M.; Attaccalite, C.; Sorella, S. arXiv https://doi.org/10.48550/arxiv.cond-mat/0409644	text	January 2004
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors Lany, S.; Zunger, A. arXiv https://doi.org/10.48550/arxiv.cond-mat/0503018	text	January 2005
The Finite Size Error in Many-body Simulations with long-Ranged Interactions Chiesa, Simone; Ceperley, David M.; Martin, Richard M. arXiv https://doi.org/10.48550/arxiv.cond-mat/0605004	text	January 2006
Finite size errors in quantum many-body simulations of extended systems Kent, P. R. C.; Hood, Randolph Q.; Williamson, A. J. arXiv https://doi.org/10.48550/arxiv.cond-mat/9810243	text	January 1998
Transferable relativistic Dirac-Slater pseudopotentials Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M. arXiv https://doi.org/10.48550/arxiv.cond-mat/9909406	text	January 1999

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Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4947569	journal	May 2016
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Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1608.06321	text	January 2016
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D. arXiv https://doi.org/10.48550/arxiv.1802.06922	text	January 2018
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