Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

Singh, Prashant; Harbola, Manoj K.; Johnson, Duane D.

doi:10.1088/1361-648X/aa837b

Title: Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

Authors:

Singh, Prashant ^[1]; Harbola, Manoj K. ^[2]; Johnson, Duane D. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Indian Institute of Technology, Kanpur (India)

Publication Date:: Fri Sep 08 00:00:00 EDT 2017

Research Org.:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1399486

Alternate Identifier(s):: OSTI ID: 1399558

Report Number(s):: IS-J-9448
Journal ID: ISSN 0953-8984

Grant/Contract Number:: AC02-07CH11358

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physics. Condensed Matter

Additional Journal Information:: Journal Volume: 29; Journal Issue: 42; Journal ID: ISSN 0953-8984

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; wide-band semiconductors; Van-Leeuwen Barends correction; self-interaction correction

Citation Formats


                    Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors.  United States: N. p., 2017. 
Web.  doi:10.1088/1361-648X/aa837b.

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                    Singh, Prashant, Harbola, Manoj K., & Johnson, Duane D. Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors.  United States.  https://doi.org/10.1088/1361-648X/aa837b

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                    Singh, Prashant, Harbola, Manoj K., and Johnson, Duane D. Fri .  
"Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors".  United States.  https://doi.org/10.1088/1361-648X/aa837b.  https://www.osti.gov/servlets/purl/1399486.

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@article{osti_1399486,

  title        = {Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors},

  author       = {Singh, Prashant and Harbola, Manoj K. and Johnson, Duane D.},

  abstractNote = {},

  doi          = {10.1088/1361-648X/aa837b},

  journal      = {Journal of Physics. Condensed Matter},

  number       = 42,

  volume       = 29,

  place        = {United States},

  year         = {Fri Sep 08 00:00:00 EDT 2017},

  month        = {Fri Sep 08 00:00:00 EDT 2017}

}

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https://doi.org/10.1088/1361-648X/aa837b

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Cited by: 9 works

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Works referencing / citing this record:

Opto-structural properties of Si-rich SiNx with different stoichiometry
journal, January 2020

Tiour, F.; Benyahia, B.; Brihi, N.
Applied Physics A, Vol. 126, Issue 1
DOI: 10.1007/s00339-019-3258-5

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Title: Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

Citation Formats

Effective Doping in Cubic Si3N4 and Ge3N4: A First-Principles Study journal, January 2002

n- and p-type dopants for cubic silicon nitride journal, March 2001

Elastic Moduli and Hardness of Cubic Silicon Nitride journal, January 2002

Synthesis of cubic silicon nitride journal, July 1999

High-temperature electronics - a role for wide bandgap semiconductors? journal, June 2002

Hybrid silicon nanocrystal silicon nitride dynamic random access memory journal, December 2003

Memory characteristics of silicon nitride with silicon nanocrystals as a charge trapping layer of nonvolatile memory devices journal, June 2005

Exchange-correlation potential with correct asymptotic behavior journal, April 1994

A local exchange-correlation potential for the spin polarized case. i journal, July 1972

Better band gaps with asymptotically corrected local exchange potentials journal, February 2016

Accurate determination of band gaps within density functional formalism journal, June 2013

Optimized effective atomic central potential journal, July 1976

Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory journal, January 1989

Understanding the valency of rare earths from first-principles theory journal, June 1999

Self-interaction correction in multiple scattering theory journal, May 2005

Testing an excited-state energy density functional and the associated potential with the ionization potential theorem journal, May 2014

Iterative Procedures for Nonlinear Integral Equations journal, October 1965

Properties of non-equivalent sites and bandgap of spinel-phase silicon nitride journal, August 2004

Synchrotron X-ray and ab initio studies of β-Si 3 N 4 journal, July 2004

Silicon nitrides: Some physico-chemical properties journal, May 1958

Crystal Structures of Silicon Nitride journal, August 1957

On the crystal structure of the nitrides of silicon and germanium journal, July 1958

Structure du nitrure de silicium α journal, October 1969

Re-examination of the crystal structure of α-Si3N4 journal, July 1974

Structural Approach to the Problem of Oxygen Content in Alpha Silicon Nitride journal, March 1975

Modifications structurales du nitrure de silicium en fonction de la temperature journal, August 1983

Two phase refinements of the structures of α-Si3N4 and β-Si3N4 made from rice husk by Rietveld analysis journal, January 1995

Crystal structure refinement of α-Si 3 N 4 using synchrotron radiation powder diffraction data: unbiased refinement strategy journal, February 2000

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal, October 1992

Low-Compressibility Carbon Nitrides journal, January 1996

Crystal Structure and Electron Density of α-Silicon Nitride: Experimental and Theoretical Evidence for the Covalent Bonding and Charge Transfer journal, April 2007

Structural characterization of cubic silicon nitride journal, July 2000

High pressure-high temperature synthesis and elasticity of the cubic nitride spinel γ-Si 3 N 4 journal, January 2001

The effect of the α phase on the elastic properties of Si3N4 journal, May 1985

Experimental and theoretical equation of state of cubic boron nitride journal, January 1989

The Compressibility of Media under Extreme Pressures journal, September 1944

Elasticity and constitution of the Earth's interior journal, June 1952

Full ab initio geometry optimization of all known crystalline phases of Si 3 N 4 journal, April 2000

The Crystal Structure of beta-Si3N4. journal, January 1961

Hole conduction and valence‐band structure of Si 3 N 4 films on Si journal, August 1975

Electronic structure of hydrogenated and unhydrogenated amorphous Si N x ( 0 ≤ x ≤ 1 . 6 ) : A photoemission study journal, August 1984

Electronic structure of silicon nitride and amorphous silicon/silicon nitride band offsets by electron spectroscopy journal, April 1987

Valence-band electronic structure of silicon nitride studied with the use of soft-x-ray emission journal, February 1986

Optical and electronic properties of Si 3 N 4 and α -SiO 2 journal, January 2012

The electronic properties of silicon nitride journal, August 1981

Electronic structures of β - and α -silicon nitride journal, May 1981

Opto-structural properties of Si-rich SiNx with different stoichiometry journal, January 2020

Effective Doping in Cubic Si3N4 and Ge3N4: A First-Principles Study
journal, January 2002

n- and p-type dopants for cubic silicon nitride
journal, March 2001

Elastic Moduli and Hardness of Cubic Silicon Nitride
journal, January 2002

Synthesis of cubic silicon nitride
journal, July 1999

High-temperature electronics - a role for wide bandgap semiconductors?
journal, June 2002

Hybrid silicon nanocrystal silicon nitride dynamic random access memory
journal, December 2003

Memory characteristics of silicon nitride with silicon nanocrystals as a charge trapping layer of nonvolatile memory devices
journal, June 2005

Exchange-correlation potential with correct asymptotic behavior
journal, April 1994

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

Better band gaps with asymptotically corrected local exchange potentials
journal, February 2016

Accurate determination of band gaps within density functional formalism
journal, June 2013

Optimized effective atomic central potential
journal, July 1976

Quantum-Mechanical Interpretation of the Exchange-Correlation Potential of Kohn-Sham Density-Functional Theory
journal, January 1989

Understanding the valency of rare earths from first-principles theory
journal, June 1999

Self-interaction correction in multiple scattering theory
journal, May 2005

Testing an excited-state energy density functional and the associated potential with the ionization potential theorem
journal, May 2014

Iterative Procedures for Nonlinear Integral Equations
journal, October 1965

Properties of non-equivalent sites and bandgap of spinel-phase silicon nitride
journal, August 2004

Synchrotron X-ray and ab initio studies of β-Si ₃ N ₄
journal, July 2004

Silicon nitrides: Some physico-chemical properties
journal, May 1958

Crystal Structures of Silicon Nitride
journal, August 1957

On the crystal structure of the nitrides of silicon and germanium
journal, July 1958

Structure du nitrure de silicium α
journal, October 1969

Re-examination of the crystal structure of α-Si3N4
journal, July 1974

Structural Approach to the Problem of Oxygen Content in Alpha Silicon Nitride
journal, March 1975

Modifications structurales du nitrure de silicium en fonction de la temperature
journal, August 1983

Two phase refinements of the structures of α-Si3N4 and β-Si3N4 made from rice husk by Rietveld analysis
journal, January 1995

Crystal structure refinement of α-Si ₃ N ₄ using synchrotron radiation powder diffraction data: unbiased refinement strategy
journal, February 2000

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients
journal, October 1992

Low-Compressibility Carbon Nitrides
journal, January 1996

Crystal Structure and Electron Density of α-Silicon Nitride: Experimental and Theoretical Evidence for the Covalent Bonding and Charge Transfer
journal, April 2007

Structural characterization of cubic silicon nitride
journal, July 2000

High pressure-high temperature synthesis and elasticity of the cubic nitride spinel γ-Si ₃ N ₄
journal, January 2001

The effect of the α phase on the elastic properties of Si3N4
journal, May 1985

Experimental and theoretical equation of state of cubic boron nitride
journal, January 1989

The Compressibility of Media under Extreme Pressures
journal, September 1944

Elasticity and constitution of the Earth's interior
journal, June 1952

Full ab initio geometry optimization of all known crystalline phases of ${Si}_{3} N_{4}$
journal, April 2000

The Crystal Structure of beta-Si3N4.
journal, January 1961

Hole conduction and valence‐band structure of Si ₃ N ₄ films on Si
journal, August 1975

Electronic structure of hydrogenated and unhydrogenated amorphous $Si N_{x} (0 \leq x \leq 1.6)$ : A photoemission study
journal, August 1984

Electronic structure of silicon nitride and amorphous silicon/silicon nitride band offsets by electron spectroscopy
journal, April 1987

Valence-band electronic structure of silicon nitride studied with the use of soft-x-ray emission
journal, February 1986

Optical and electronic properties of Si $_{3}$ N $_{4}$ and $α$ -SiO $_{2}$
journal, January 2012

The electronic properties of silicon nitride
journal, August 1981

Electronic structures of $β$ - and $α$ -silicon nitride
journal, May 1981

Opto-structural properties of Si-rich SiNx with different stoichiometry
journal, January 2020