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

Result code in 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>

Alternative codes found

RIV/61989100:27740/21:10247399

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2021

Confidentiality

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

Name of the periodical

Computer Physics Communications

ISSN

0010-4655

e-ISSN

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Volume of the periodical

264

Issue of the periodical within the volume

July

Country of publishing house

US - UNITED STATES

Number of pages

22

Pages from-to

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UT code for WoS article

000659862300018

EID of the result in the Scopus database

2-s2.0-85104105353