MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F21%3A10247399" target="_blank" >RIV/61989100:27640/21:10247399 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/21:10247399

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0010465521000801" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0010465521000801</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cpc.2021.107964" target="_blank" >10.1016/j.cpc.2021.107964</a>

Jazyk výsledku

angličtina

Název v původním jazyce

MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Popis výsledku v původním jazyce

In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown for well-known magnetic materials. Program summary: Program Title: MAELAS CPC Library link to program files: https://doi.org/10.17632/gxcdg3z7t6.1 Developer&apos;s repository link: https://github.com/pnieves2019/MAELAS Code Ocean capsule: https://codeocean.com/capsule/0361425 Licensing provisions: BSD 3-clause Programming language: Python3 Nature of problem: To calculate anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way based on Density Functional Theory methods. Solution method: In the first stage, the unit cell is relaxed through a spin-polarized calculation without spin-orbit coupling. Next, after a crystal symmetry analysis, a set of deformed lattice and spin configurations are generated using the pymatgen library [1]. The energy of these states is calculated by the first-principles code VASP [3], including the spin-orbit coupling. The anisotropic magnetostrictive coefficients are derived from the fitting of these energies to a quadratic polynomial [2]. Finally, if the elastic tensor is provided [4], then the magnetoelastic constants are also calculated. Additional comments including restrictions and unusual features: This version supports the following crystal systems: Cubic (point groups 432, 4̄3m, m3̄m), Hexagonal (6mm, 622, 6̄2m, 6DIVISION SLASHmmm), Trigonal (32, 3m, 3̄m), Tetragonal (4mm, 422, 4̄2m, 4DIVISION SLASHmmm) and Orthorhombic (222, 2mm, mmm). References: [1] S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, Comput. Mater. Sci. 68, 314 (2013). [2] R. Wu, A. J. Freeman, Journal of Applied Physics 79, 6209-6212 (1996). [3] G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169. [4] S. Zhang and R. Zhang, Comput. Phys. Commun. 220, 403 (2017). (C) 2021 Elsevier B.V.

Název v anglickém jazyce

MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach

Popis výsledku anglicky

In this work, we present the program MAELAS to calculate magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way by Density Functional Theory calculations. The program is based on the length optimization of the unit cell proposed by Wu and Freeman to calculate the magnetostrictive coefficients for cubic crystals. In addition to cubic crystals, this method is also implemented and generalized for other types of crystals that may be of interest in the study of magnetostrictive materials. As a benchmark, some tests are shown for well-known magnetic materials. Program summary: Program Title: MAELAS CPC Library link to program files: https://doi.org/10.17632/gxcdg3z7t6.1 Developer&apos;s repository link: https://github.com/pnieves2019/MAELAS Code Ocean capsule: https://codeocean.com/capsule/0361425 Licensing provisions: BSD 3-clause Programming language: Python3 Nature of problem: To calculate anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way based on Density Functional Theory methods. Solution method: In the first stage, the unit cell is relaxed through a spin-polarized calculation without spin-orbit coupling. Next, after a crystal symmetry analysis, a set of deformed lattice and spin configurations are generated using the pymatgen library [1]. The energy of these states is calculated by the first-principles code VASP [3], including the spin-orbit coupling. The anisotropic magnetostrictive coefficients are derived from the fitting of these energies to a quadratic polynomial [2]. Finally, if the elastic tensor is provided [4], then the magnetoelastic constants are also calculated. Additional comments including restrictions and unusual features: This version supports the following crystal systems: Cubic (point groups 432, 4̄3m, m3̄m), Hexagonal (6mm, 622, 6̄2m, 6DIVISION SLASHmmm), Trigonal (32, 3m, 3̄m), Tetragonal (4mm, 422, 4̄2m, 4DIVISION SLASHmmm) and Orthorhombic (222, 2mm, mmm). References: [1] S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, Comput. Mater. Sci. 68, 314 (2013). [2] R. Wu, A. J. Freeman, Journal of Applied Physics 79, 6209-6212 (1996). [3] G. Kresse, J. Furthmüller, Phys. Rev. B 54 (1996) 11169. [4] S. Zhang and R. Zhang, Comput. Phys. Commun. 220, 403 (2017). (C) 2021 Elsevier B.V.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computer Physics Communications

ISSN

0010-4655

e-ISSN

—

Svazek periodika

264

Číslo periodika v rámci svazku

July

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

22

Strana od-do

—

Kód UT WoS článku

000659862300018

EID výsledku v databázi Scopus

2-s2.0-85104105353