A critical comparative review of generalized gradient
approximation: the ground state of Fe3Al as a test case

J 2023

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

VŠIANSKÁ, Monika, Martin FRIAK and Mojmír ŠOB

Basic information

Original name

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

Authors

VŠIANSKÁ, Monika (203 Czech Republic, belonging to the institution), Martin FRIAK and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution)

Edition

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, BRISTOL, IOP PUBLISHING LTD, 2023, 0965-0393

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 1.800 in 2022

RIV identification code

RIV/00216224:14310/23:00132487

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1088/1361-651X/ad084c

UT WoS

001104977200001

Keywords in English

electronic structure; intermetallic compounds; generalized-gradient approximation; ground-state crystal structure; metaGGA

Abstract

V originále

Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe3Al inter metallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L1(2) structure instead of the experimentally found D0(3) structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor {triangle E, a, {mu (Fe)}, {C-ij}} consisting of fundamental thermodynamic properties (energy difference triangle E between the D0(3) and L1(2) structures), a structural aspect (lattice parameter a), electronic structure related magnetic properties (local magnetic moments of Fe atoms {mu (Fe)}) and elastic properties (a complete set of second-order elastic constants {C-ij}). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew-Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe3Al compound.

Links

LM2018140, research and development project

Name: e-Infrastruktura CZ (Acronym: e-INFRA CZ)

Investor: Ministry of Education, Youth and Sports of the CR

90140, large research infrastructures

Name: e-INFRA CZ

Citovat

VŠIANSKÁ, Monika, Martin FRIAK and Mojmír ŠOB. A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL: IOP PUBLISHING LTD, 2023, vol. 31, No 8, p. 085022-85045. ISSN 0965-0393. Available from: https://dx.doi.org/10.1088/1361-651X/ad084c.

@article{2348680,
   author = {Všianská, Monika and Friak, Martin and Šob, Mojmír},
   article_location = {BRISTOL},
   article_number = {8},
   doi = {http://dx.doi.org/10.1088/1361-651X/ad084c},
   keywords = {electronic structure; intermetallic compounds; generalized-gradient approximation; ground-state crystal structure; metaGGA},
   language = {eng},
   issn = {0965-0393},
   journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING},
   title = {A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case},
   url = {https://iopscience.iop.org/article/10.1088/1361-651X/ad084c},
   volume = {31},
   year = {2023}
}

TY  - JOUR
ID  - 2348680
AU  - Všianská, Monika - Friak, Martin - Šob, Mojmír
PY  - 2023
TI  - A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case
JF  - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
VL  - 31
IS  - 8
SP  - 085022
EP  - 085022
PB  - IOP PUBLISHING LTD
SN  - 09650393
KW  - electronic structure
KW  - intermetallic compounds
KW  - generalized-gradient approximation
KW  - ground-state crystal structure
KW  - metaGGA
UR  - https://iopscience.iop.org/article/10.1088/1361-651X/ad084c
N2  - Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe3Al inter metallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L1(2) structure instead of the experimentally found D0(3) structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor {triangle E, a, {mu (Fe)}, {C-ij}} consisting of fundamental thermodynamic properties (energy difference triangle E between the D0(3) and L1(2) structures), a structural aspect (lattice parameter a), electronic structure related magnetic properties (local magnetic moments of Fe atoms {mu (Fe)}) and elastic properties (a complete set of second-order elastic constants {C-ij}). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew-Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe3Al compound.
ER  -

VŠIANSKÁ, Monika, Martin FRIAK and Mojmír ŠOB. A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL: IOP PUBLISHING LTD, 2023, vol.~31, No~8, p.~085022-85045. ISSN~0965-0393. Available from: https://dx.doi.org/10.1088/1361-651X/ad084c.

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