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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]
  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.
Mo, Yuxiang, Tang, Hong, Bansil, Arun, & Tao, Jianmin. Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional. United States. doi:10.1063/1.5050241.
Mo, Yuxiang, Tang, Hong, Bansil, Arun, and Tao, Jianmin. Tue . "Accurate lattice geometrical parameters and bulk moduli from a semilocal density functional". United States. doi:10.1063/1.5050241. https://www.osti.gov/servlets/purl/1499374.
@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 = {2018},
month = {9}
}

Journal Article:
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Cited by: 2 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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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.