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Title: Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional

Abstract

Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonly-used semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearly-exact conditions related to the exchange-correlation energy and the associated hole, leading to an improved description of the short- as well as intermediate-range van der Waals interactions.

Authors:
 [1];  [1];  [2]; ORCiD logo [1]
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  1. Temple Univ., Philadelphia, PA (United States)
  2. Northeastern Univ., Boston, MA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Northeastern Univ., Boston, MA (United States); Temple Univ., Philadelphia, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1499374
Alternate Identifier(s):
OSTI ID: 1469425
Grant/Contract Number:  
FG02-07ER46352; SC0012575; SC0018194; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 8; Journal Issue: 9; Journal ID: ISSN 2158-3226
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Mo, Yuxiang, Tang, Hong, Bansil, Arun, and Tao, Jianmin. Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional. United States: N. p., 2018. Web. doi:10.1063/1.5050241.
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Mo, Yuxiang, Tang, Hong, Bansil, Arun, & Tao, Jianmin. Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional. United States. https://doi.org/10.1063/1.5050241
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Mo, Yuxiang, Tang, Hong, Bansil, Arun, and Tao, Jianmin. Tue . "Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional". United States. https://doi.org/10.1063/1.5050241. https://www.osti.gov/servlets/purl/1499374.
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@article{osti_1499374,
title = {Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional},
author = {Mo, Yuxiang and Tang, Hong and Bansil, Arun and Tao, Jianmin},
abstractNote = {Accurate prediction of lattice constants is very important in applications of density functional theory. In this work, we assess the efficacy of a non-empirical meta-generalized gradient approximation proposed by Tao and Mo (TM) by calculating the lattice constants as well as bulk moduli of 33 crystalline semiconductors within the TM scheme. We find that the TM functional is able to produce very accurate lattice constants, with a mean absolute error of 0.038 Å, and bulk moduli with a mean absolute error of 3.2 GPa, improving upon commonly-used semilocal density functionals, such as the LSDA, PBE, SOGGA, PBEsol, TPSS, M06L, and SCAN. The high computational efficiency and remarkable agreements with the corresponding experimental values suggest that the TM functional can be a very competitive candidate in electronic structure theory. We attribute the accuracy of the TM functional to be the result of its satisfaction of many exact or nearly-exact conditions related to the exchange-correlation energy and the associated hole, leading to an improved description of the short- as well as intermediate-range van der Waals interactions.},
doi = {10.1063/1.5050241},
journal = {AIP Advances},
number = 9,
volume = 8,
place = {United States},
year = {Tue Sep 11 00:00:00 EDT 2018},
month = {Tue Sep 11 00:00:00 EDT 2018}
}
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Journal Article:
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Publisher's Version of Record
https://doi.org/10.1063/1.5050241
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Cited by: 12 works
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Figures / Tables:

TABLE I TABLE I: Comparison of equilibrium lattice constants (in Å) of 33 semiconductors calculated with different methods.a Experimental value have been corrected for thermal effects as well as for zero-point energies (ZPE) as discussed in the text. The Strukturbericht symbols denote the types of crystal structures: diamond (A4), rock salt (B1),more » zinc blende (B3), and wurtzite (B4). Mean error (ME) and mean absolute error (MAE) are given, where the error is defined as the difference (theory-experiment). MAX and MIN are the maximum and minimum errors, respectively.« less
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Works referenced in this record:

Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional
journal, March 2007

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

  • Heyd, Jochen; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
  • DOI: 10.1063/1.1760074

On the parameterization of the local correlation functional. What is Becke-3-LYP?
journal, April 1997

Improved semiconductor lattice parameters and band gaps from a middle-range screened hybrid exchange functional
journal, March 2012

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005

  • Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2085170

Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes
journal, December 2016

  • Mo, Yuxiang; Tian, Guocai; Car, Roberto
  • The Journal of Chemical Physics, Vol. 145, Issue 23
  • DOI: 10.1063/1.4971853

<i>Ab Initio</i> Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
journal, January 2012

  • Ameri, Mohammed; Touia, Amina; Khachai, Houari
  • Materials Sciences and Applications, Vol. 03, Issue 09
  • DOI: 10.4236/msa.2012.39088

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985

  • Hay, P. Jeffrey; Wadt, Willard R.
  • The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
  • DOI: 10.1063/1.448975

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
journal, May 2008

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 128, Issue 18
  • DOI: 10.1063/1.2912068

Assessing the performance of recent density functionals for bulk solids
journal, April 2009

Self-Consistent-Charge Density-Functional Tight-Binding Parameters for Cd–X (X = S, Se, Te) Compounds and Their Interaction with H, O, C, and N
journal, June 2011

  • Sarkar, Sunandan; Pal, Sougata; Sarkar, Pranab
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 7
  • DOI: 10.1021/ct200266f

Erratum: Tests of a ladder of density functionals for bulk solids and surfaces [Phys. Rev. B 69 , 075102 (2004)]
journal, December 2008

Electronic and structural properties of BaTe
journal, January 2000

High-pressure phase transition in BaSe
journal, May 1983

FP-LMTO Calculations of Structural and Electronic Properties of Alkaline-Earth Chalcogenides Alloys AY:A = Ca, Sr, Ba; Y = S
journal, January 2012

  • Ameri, Mohammed; Boudia, Keltouma; Rabhi, Abbes
  • Materials Sciences and Applications, Vol. 03, Issue 12
  • DOI: 10.4236/msa.2012.312126

First principle study of the physical properties of semiconducting binary antimonide compounds under hydrostatic pressures
journal, October 2014

  • Salehi, Hamdollah; Badehian, Hojat Allah; Farbod, Mansoor
  • Materials Science in Semiconductor Processing, Vol. 26
  • DOI: 10.1016/j.mssp.2014.05.020

First-principle calculations of the structural, electronic, thermodynamic and thermal properties of ZnS x Se1−x ternary alloys
journal, April 2015

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry
journal, December 2014

  • Pernot, Pascal; Civalleri, Bartolomeo; Presti, Davide
  • The Journal of Physical Chemistry A, Vol. 119, Issue 21
  • DOI: 10.1021/jp509980w

First principles investigation of barium chalcogenide ternary alloys
journal, August 2009

Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
journal, August 2000

  • Metz, Bernhard; Stoll, Hermann; Dolg, Michael
  • The Journal of Chemical Physics, Vol. 113, Issue 7
  • DOI: 10.1063/1.1305880

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
journal, April 2008

Thermal expansion of ZnTe and HgTe and heat capacity of HgTe at low temperatures
journal, March 1980

  • Collins, J. G.; White, G. K.; Birch, J. A.
  • Journal of Physics C: Solid State Physics, Vol. 13, Issue 9
  • DOI: 10.1088/0022-3719/13/9/011

van der Waals forces in density functional theory: a review of the vdW-DF method
journal, May 2015

Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
journal, February 2004

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
journal, April 2012

  • Peverati, Roberto; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 136, Issue 13
  • DOI: 10.1063/1.3698285

First-principles calculations of the electronic and structural properties of GaSb
journal, October 2016

  • Castaño-González, E. -E.; Seña, N.; Mendoza-Estrada, V.
  • Semiconductors, Vol. 50, Issue 10
  • DOI: 10.1134/s1063782616100110

Assessment of the Tao-Mo nonempirical semilocal density functional in applications to solids and surfaces
journal, January 2017

Calculation of bulk moduli of diamond and zinc-blende solids
journal, December 1985

Comparative study of the properties of ionic solids from density functionals
journal, July 2018

Compression of MgS TO 54 GPa
journal, May 1994

  • Peiris, Suhithi M.; Campbell, Andrew J.; Heinz, Dion L.
  • Journal of Physics and Chemistry of Solids, Vol. 55, Issue 5
  • DOI: 10.1016/0022-3697(94)90166-x

Screened van der Waals correction to density functional theory for solids
journal, July 2017

Structural properties of hexagonal boron nitride
journal, April 2006

  • Ooi, N.; Rajan, V.; Gottlieb, J.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 14, Issue 3
  • DOI: 10.1088/0965-0393/14/3/012

Pressure-volume relationship and pressure-induced electronic and structural transformations in Eu and Yb monochalcogenides
journal, March 1974

Electronic structure calculationsof magnesium chalcogenides MgS and MgSe
journal, December 2003

  • Rached, D.; Benkhettou, N.; Soudini, B.
  • physica status solidi (b), Vol. 240, Issue 3
  • DOI: 10.1002/pssb.200301889

Calculated elastic constants and deformation potentials of cubic SiC
journal, August 1991

Benchmarking the performance of time-dependent density functional methods
journal, March 2012

  • Leang, Sarom S.; Zahariev, Federico; Gordon, Mark S.
  • The Journal of Chemical Physics, Vol. 136, Issue 10
  • DOI: 10.1063/1.3689445

Universal features of the equation of state of solids
journal, March 1989

A new parametrization of exchange–correlation generalized gradient approximation functionals
journal, April 2001

  • Boese, A. Daniel; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 114, Issue 13
  • DOI: 10.1063/1.1347371

Density functional study of PbTiO 3 nanocapacitors with Pt and Au electrodes
journal, October 2010

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
journal, August 2016

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
  • DOI: 10.1063/1.2370993

Dispersion-Corrected Mean-Field Electronic Structure Methods
journal, April 2016

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999

  • Ernzerhof, Matthias; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 110, Issue 11
  • DOI: 10.1063/1.478401

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

Local-Density-Functional Calculation of the Pressure-Induced Metallization of BaSe and BaTe
journal, September 1985

Structural and dynamical properties of zinc-blende GaN, AlN, BN, and their (110) surfaces
journal, May 2005

Density functional study of graphite bulk and surface properties
journal, February 2006

Quantum-mechanical calculation of the solid-state equilibrium MgO+α- Al 2 O 3 ⇄ MgAl 2 O 4 (spinel) versus pressure
journal, May 1994

Ice phases under ambient and high pressure: Insights from density functional theory
journal, June 2013

Influence of electron correlations on ground-state properties of III-V semiconductors
journal, February 1997

Accurate excitation energies of molecules and oligomers from a semilocal density functional
journal, June 2017

  • Tian, Guocai; Mo, Yuxiang; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 146, Issue 23
  • DOI: 10.1063/1.4984062

The structural and electronic properties of BAs and BP compounds and BPxAs1−x alloys
journal, October 2009

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
journal, May 2016

  • Tran, Fabien; Stelzl, Julia; Blaha, Peter
  • The Journal of Chemical Physics, Vol. 144, Issue 20
  • DOI: 10.1063/1.4948636

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988

  • Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/zrp0-ry04

Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
text, January 2011

Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015

Influence of electron correlations on ground-state properties of III-V semiconductors
text, January 1996

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    Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
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    • Tran, Fabien; Kovács, Péter; Kalantari, Leila
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    • DOI: 10.1063/1.5048907
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