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

Abstract

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

Authors:

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

Publication Date:: 2018-01-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1458601

Grant/Contract Number:: DESC0002623

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Chemistry Chemical Physics

Additional Journal Information:: Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 27; Journal ID: ISSN 1463-9076

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations.  United Kingdom: N. p., 2018. 
Web.  doi:10.1039/C8CP00990B.

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                    Tan, Hengxin, Li, Yuanchang, Zhang, S. B., & Duan, Wenhui. Effect of Hartree–Fock pseudopotentials on local density functional theory calculations.  United Kingdom.  https://doi.org/10.1039/C8CP00990B

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                    Tan, Hengxin, Li, Yuanchang, Zhang, S. B., and Duan, Wenhui. Mon .  
"Effect of Hartree–Fock pseudopotentials on local density functional theory calculations".  United Kingdom.  https://doi.org/10.1039/C8CP00990B.

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@article{osti_1458601,

  title        = {Effect of Hartree–Fock pseudopotentials on local density functional theory calculations},

  author       = {Tan, Hengxin and Li, Yuanchang and Zhang, S. B. and Duan, Wenhui},

  abstractNote = {Optimal choice of the element-specific pseudopotential improves the band gap.},

  doi          = {10.1039/C8CP00990B},

  journal      = {Physical Chemistry Chemical Physics},

  number       = 27,

  volume       = 20,

  place        = {United Kingdom},

  year         = {2018},

  month        = {1}

}

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

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G 0 W 0 Approach journal, September 2010

Migration of interstitials in silicon journal, September 1984

High resolution x-ray photoemission study of plasma oxidation of indium–tin–oxide thin film surfaces journal, November 2000

Hybrid functionals based on a screened Coulomb potential journal, May 2003

First-principles study of zinc oxide honeycomb structures journal, December 2009

The structure of thin films of certain metallic oxides journal, January 1932

Electronic structure of MnO journal, July 1991

Structural, electronic, and magnetic properties of MnO journal, June 2001

Fundamentals of zinc oxide as a semiconductor journal, October 2009

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations journal, February 2008

Cohesive energies of cubic III-V semiconductors journal, July 1996

Structural reconstruction of hexagonal to cubic ZnO films on Pt/Ti/SiO2/Si substrate by annealing journal, January 2003

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory journal, September 2011

Nature of the Band Gap of In 2 O 3 Revealed by First-Principles Calculations and X-Ray Spectroscopy journal, April 2008

Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations journal, May 1993

Unconventional magnetism in semiconductors: Role of localized acceptor states journal, February 2010

Synthesis of a metal oxide with a room-temperature photoreversible phase transition journal, May 2010

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials journal, February 2002

Optical Absorption Spectra of Crystal‐Field Transitions in MnO journal, May 1969

Band parameters for nitrogen-containing semiconductors journal, September 2003

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark journal, January 2011

Growth and characterization of hypothetical zinc-blende ZnO films on GaAs(001) substrates with ZnS buffer layers journal, January 2000

Band theory and Mott insulators: Hubbard U instead of Stoner I journal, July 1991

Intrinsic n -type versus p -type doping asymmetry and the defect physics of ZnO journal, January 2001

Band structure of indium oxide: Indirect versus direct band gap journal, April 2007

Phase-pure TiO 2 nanoparticles: anatase, brookite and rutile journal, March 2008

Understanding band gaps of solids in generalized Kohn–Sham theory journal, March 2017

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Hybrid functional pseudopotentials journal, February 2018

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst journal, April 2012

Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation journal, January 1998

Density functional theory is straying from the path toward the exact functional journal, January 2017

Calculation of the band gap for small CdS and ZnS crystallites journal, May 1989

Optical Properties of Indium Oxide journal, January 1966

Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach journal, April 1998

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes journal, January 2011

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange journal, July 2009

Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound journal, September 2007

Many-body G W calculation of the oxygen vacancy in ZnO journal, March 2010

G 0 W 0 band gap of ZnO: Effects of plasmon-pole models journal, December 2011

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides journal, April 2008

G W with linearized augmented plane waves extended by high-energy local orbitals journal, March 2016

Generalized Gradient Approximation Made Simple
journal, October 1996

Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional $G^{0} W^{0}$ Approach
journal, September 2010

Migration of interstitials in silicon
journal, September 1984

High resolution x-ray photoemission study of plasma oxidation of indium–tin–oxide thin film surfaces
journal, November 2000

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

First-principles study of zinc oxide honeycomb structures
journal, December 2009

The structure of thin films of certain metallic oxides
journal, January 1932

Electronic structure of MnO
journal, July 1991

Structural, electronic, and magnetic properties of MnO
journal, June 2001

Fundamentals of zinc oxide as a semiconductor
journal, October 2009

Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
journal, February 2008

Cohesive energies of cubic III-V semiconductors
journal, July 1996

Structural reconstruction of hexagonal to cubic ZnO films on Pt/Ti/SiO2/Si substrate by annealing
journal, January 2003

Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory
journal, September 2011

Nature of the Band Gap of ${In}_{2} O_{3}$ Revealed by First-Principles Calculations and X-Ray Spectroscopy
journal, April 2008

Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations
journal, May 1993

Unconventional magnetism in semiconductors: Role of localized acceptor states
journal, February 2010

Synthesis of a metal oxide with a room-temperature photoreversible phase transition
journal, May 2010

Interpretation of the Kohn–Sham orbital energies as approximate vertical ionization potentials
journal, February 2002

Optical Absorption Spectra of Crystal‐Field Transitions in MnO
journal, May 1969

Band parameters for nitrogen-containing semiconductors
journal, September 2003

Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (α-Fe2O3) as a benchmark
journal, January 2011

Growth and characterization of hypothetical zinc-blende ZnO films on GaAs(001) substrates with ZnS buffer layers
journal, January 2000

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

Intrinsic n -type versus p -type doping asymmetry and the defect physics of ZnO
journal, January 2001

Band structure of indium oxide: Indirect versus direct band gap
journal, April 2007

Phase-pure TiO ₂ nanoparticles: anatase, brookite and rutile
journal, March 2008

Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Hybrid functional pseudopotentials
journal, February 2018

Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
journal, April 2012

Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation
journal, January 1998

Density functional theory is straying from the path toward the exact functional
journal, January 2017

Calculation of the band gap for small CdS and ZnS crystallites
journal, May 1989

Optical Properties of Indium Oxide
journal, January 1966

Accurate Method for Obtaining Band Gaps in Conducting Polymers Using a DFT/Hybrid Approach
journal, April 1998

First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes
journal, January 2011

Insulating Ground States of Transition-Metal Monoxides from Exact Exchange
journal, July 2009

Ab-initio investigation of structural, electronic and optical properties for three phases of ZnO compound
journal, September 2007

Many-body $G W$ calculation of the oxygen vacancy in ZnO
journal, March 2010

$G^{0} W^{0}$ band gap of ZnO: Effects of plasmon-pole models
journal, December 2011

Oxygen x-ray emission and absorption spectra as a probe of the electronic structure of strongly correlated oxides
journal, April 2008

$G W$ with linearized augmented plane waves extended by high-energy local orbitals
journal, March 2016