Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Tan, Hengxin; Li, Yuanchang; Zhang, S. B.; Duan, Wenhui

doi:10.1039/C8CP00990B

Title: Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

Journal Article · 01 January 2018 · Physical Chemistry Chemical Physics

DOI: https://doi.org/10.1039/C8CP00990B · OSTI ID:1458601

Tan, Hengxin ^[1];

^[2]; Zhang, S. B. ^[3];

^[1]

State Key Laboratory of Low-Dimensional Quantum Physics and Collaborative Innovation Center of Quantum Matter, Department of Physics, Tsinghua University, Beijing 100084, China
Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
Beijing Computational Science Research Center, Beijing 100193, China, Department of Physics, Applied Physics and Astronomy

Optimal choice of the element-specific pseudopotential improves the band gap.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: DESC0002623

OSTI ID:: 1458601

Journal Information:: Physical Chemistry Chemical Physics, Journal Name: Physical Chemistry Chemical Physics Vol. 20 Journal Issue: 27; ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 8 works

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References (44)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G 0 W 0 Approach Shih, Bi-Ching; Xue, Yu; Zhang, Peihong Physical Review Letters, Vol. 105, Issue 14 https://doi.org/10.1103/PhysRevLett.105.146401	journal	September 2010
Migration of interstitials in silicon Baraff, G. A.; Schlüter, M. Physical Review B, Vol. 30, Issue 6 https://doi.org/10.1103/PhysRevB.30.3460	journal	September 1984
High resolution x-ray photoemission study of plasma oxidation of indium–tin–oxide thin film surfaces Christou, V.; Etchells, M.; Renault, O. Journal of Applied Physics, Vol. 88, Issue 9 https://doi.org/10.1063/1.1312847	journal	November 2000
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
First-principles study of zinc oxide honeycomb structures Topsakal, M.; Cahangirov, S.; Bekaroglu, E. Physical Review B, Vol. 80, Issue 23 https://doi.org/10.1103/PhysRevB.80.235119	journal	December 2009
The structure of thin films of certain metallic oxides Bragg, W. L.; Darbyshire, J. A. Transactions of the Faraday Society, Vol. 28 https://doi.org/10.1039/tf9322800522	journal	January 1932
Electronic structure of MnO van Elp, J.; Potze, R. H.; Eskes, H. Physical Review B, Vol. 44, Issue 4 https://doi.org/10.1103/PhysRevB.44.1530	journal	July 1991
Structural, electronic, and magnetic properties of MnO Pask, J. E.; Singh, D. J.; Mazin, I. I. Physical Review B, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevB.64.024403	journal	June 2001
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
Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations Al-Saidi, W. A.; Walter, E. J.; Rappe, A. M. Physical Review B, Vol. 77, Issue 7 https://doi.org/10.1103/PhysRevB.77.075112	journal	February 2008
Cohesive energies of cubic III-V semiconductors Paulus, Beate; Fulde, Peter; Stoll, Hermann Physical Review B, Vol. 54, Issue 4 https://doi.org/10.1103/PhysRevB.54.2556	journal	July 1996
Structural reconstruction of hexagonal to cubic ZnO films on Pt/Ti/SiO2/Si substrate by annealing Kim, Sung-Kyu; Jeong, Se-Young; Cho, Chae-Ryong Applied Physics Letters, Vol. 82, Issue 4 https://doi.org/10.1063/1.1536253	journal	January 2003
Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory Burbano, Mario; Scanlon, David O.; Watson, Graeme W. Journal of the American Chemical Society, Vol. 133, Issue 38 https://doi.org/10.1021/ja204639y	journal	September 2011
Nature of the Band Gap of In 2 O 3 Revealed by First-Principles Calculations and X-Ray Spectroscopy Walsh, Aron; Da Silva, Juarez L. F.; Wei, Su-Huai Physical Review Letters, Vol. 100, Issue 16 https://doi.org/10.1103/PhysRevLett.100.167402	journal	April 2008
Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations Engel, E.; Vosko, S. H. Physical Review B, Vol. 47, Issue 20 https://doi.org/10.1103/PhysRevB.47.13164	journal	May 1993
Unconventional magnetism in semiconductors: Role of localized acceptor states Dev, Pratibha; Zhang, Peihong Physical Review B, Vol. 81, Issue 8 https://doi.org/10.1103/PhysRevB.81.085207	journal	February 2010
Synthesis of a metal oxide with a room-temperature photoreversible phase transition Ohkoshi, Shin-ichi; Tsunobuchi, Yoshihide; Matsuda, Tomoyuki Nature Chemistry, Vol. 2, Issue 7 https://doi.org/10.1038/nchem.670	journal	May 2010
Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials Chong, D. P.; Gritsenko, O. V.; Baerends, E. J. The Journal of Chemical Physics, Vol. 116, Issue 5 https://doi.org/10.1063/1.1430255	journal	February 2002
Optical Absorption Spectra of Crystal‐Field Transitions in MnO Huffman, Donald R.; Wild, R. L.; Shinmei, M. The Journal of Chemical Physics, Vol. 50, Issue 9 https://doi.org/10.1063/1.1671670	journal	May 1969
Band parameters for nitrogen-containing semiconductors Vurgaftman, I.; Meyer, J. R. Journal of Applied Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.1600519	journal	September 2003
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark Liao, Peilin; Carter, Emily A. Physical Chemistry Chemical Physics, Vol. 13, Issue 33 https://doi.org/10.1039/c1cp20829b	journal	January 2011
Growth and characterization of hypothetical zinc-blende ZnO films on GaAs(001) substrates with ZnS buffer layers Ashrafi, A. B. M. Almamun; Ueta, Akio; Avramescu, Adrian Applied Physics Letters, Vol. 76, Issue 5 https://doi.org/10.1063/1.125851	journal	January 2000
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Quasiparticle Calculations in Solids Aulbur, Wilfried G.; Jönsson, Lars; Wilkins, John W. Solid State Physics https://doi.org/10.1016/S0081-1947(08)60248-9	book	January 2000
Intrinsic n -type versus p -type doping asymmetry and the defect physics of ZnO Zhang, S. B.; Wei, S. -H.; Zunger, Alex Physical Review B, Vol. 63, Issue 7 https://doi.org/10.1103/PhysRevB.63.075205	journal	January 2001
Band structure of indium oxide: Indirect versus direct band gap Erhart, Paul; Klein, Andreas; Egdell, Russell G. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.153205	journal	April 2007
Phase-pure TiO ₂ nanoparticles: anatase, brookite and rutile Reyes-Coronado, D.; Rodríguez-Gattorno, G.; Espinosa-Pesqueira, M. E. Nanotechnology, Vol. 19, Issue 14 https://doi.org/10.1088/0957-4484/19/14/145605	journal	March 2008
Understanding band gaps of solids in generalized Kohn–Sham theory Perdew, John P.; Yang, Weitao; Burke, Kieron Proceedings of the National Academy of Sciences, Vol. 114, Issue 11 https://doi.org/10.1073/pnas.1621352114	journal	March 2017
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
Hybrid functional pseudopotentials Yang, Jing; Tan, Liang Z.; Rappe, Andrew M. Physical Review B, Vol. 97, Issue 8 https://doi.org/10.1103/PhysRevB.97.085130	journal	February 2018
Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst Kanan, Dalal K.; Carter, Emily A. The Journal of Physical Chemistry C, Vol. 116, Issue 18, p. 9876-9887 https://doi.org/10.1021/jp300590d	journal	April 2012
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation Fuchs, M.; Bockstedte, M.; Pehlke, E. Physical Review B, Vol. 57, Issue 4 https://doi.org/10.1103/PhysRevB.57.2134	journal	January 1998
Density functional theory is straying from the path toward the exact functional Medvedev, Michael G.; Bushmarinov, Ivan S.; Sun, Jianwei Science, Vol. 355, Issue 6320 https://doi.org/10.1126/science.aah5975	journal	January 2017
Calculation of the band gap for small CdS and ZnS crystallites Lippens, P. E.; Lannoo, M. Physical Review B, Vol. 39, Issue 15 https://doi.org/10.1103/PhysRevB.39.10935	journal	May 1989
Optical Properties of Indium Oxide Weiher, R. L.; Ley, R. P. Journal of Applied Physics, Vol. 37, Issue 1 https://doi.org/10.1063/1.1707830	journal	January 1966
Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach Salzner, U.; Pickup, P. G.; Poirier, R. A. The Journal of Physical Chemistry A, Vol. 102, Issue 15 https://doi.org/10.1021/jp971652l	journal	April 1998
Insulating Ground States of Transition-Metal Monoxides from Exact Exchange Engel, E.; Schmid, R. N. Physical Review Letters, Vol. 103, Issue 3 https://doi.org/10.1103/PhysRevLett.103.036404	journal	July 2009
Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound Charifi, Z.; Baaziz, H.; Hussain Reshak, Ali physica status solidi (b), Vol. 244, Issue 9 https://doi.org/10.1002/pssb.200642471	journal	September 2007
Many-body G W calculation of the oxygen vacancy in ZnO Lany, Stephan; Zunger, Alex Physical Review B, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevB.81.113201	journal	March 2010
G 0 W 0 band gap of ZnO: Effects of plasmon-pole models Stankovski, M.; Antonius, G.; Waroquiers, D. Physical Review B, Vol. 84, Issue 24 https://doi.org/10.1103/PhysRevB.84.241201	journal	December 2011
Semiconductors: Data Handbook Madelung, Otfried https://doi.org/10.1007/978-3-642-18865-7	book	January 2004
Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides Kurmaev, E. Z.; Wilks, R. G.; Moewes, A. Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/PhysRevB.77.165127	journal	April 2008
G W with linearized augmented plane waves extended by high-energy local orbitals Jiang, Hong; Blaha, Peter Physical Review B, Vol. 93, Issue 11 https://doi.org/10.1103/PhysRevB.93.115203	journal	March 2016

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