Automated calculations of exchange magnetostriction

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27640%2F23%3A10252243" target="_blank" >RIV/61989100:27640/23:10252243 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989100:27740/23:10252243

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0927025623001520?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0927025623001520?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2023.112158" target="_blank" >10.1016/j.commatsci.2023.112158</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Automated calculations of exchange magnetostriction

Popis výsledku v původním jazyce

We present a methodology based on deformations of the unit cell that allows to compute the isotropicmagnetoelastic constants, isotropic magnetostrictive coefficients and spontaneous volume magnetostrictionassociated to the exchange magnetostriction. This method is implemented in the python package MAELAS(v3.0), so that it can be used to obtain these quantities by first-principles calculations and classical spin-latticemodels in an automated way. We show that the required reference state to obtain the spontaneous volumemagnetostriction combines the equilibrium volume of the paramagnetic state and magnetic order of the groundstate. In the framework of a classical spin-lattice model, we find that the analysis of volume dependenceof this method jointly to the knowledge of the spatial derivative of the exchange interactions can revealthe equilibrium volume of the paramagnetic state and spontaneous volume magnetostriction unambiguouslywithout involving any calculation of the paramagnetic state. We identify an error in the theoretical expressionof the isotropic magnetostrictive coefficient ????????1,0 for uniaxial crystals given in previous publications, which iscorrected in this work. The presented computational tool may be helpful to provide a better understandingand characterization of the relationship between the exchange interaction and magnetoelasticity.

Název v anglickém jazyce

Automated calculations of exchange magnetostriction

Popis výsledku anglicky

We present a methodology based on deformations of the unit cell that allows to compute the isotropicmagnetoelastic constants, isotropic magnetostrictive coefficients and spontaneous volume magnetostrictionassociated to the exchange magnetostriction. This method is implemented in the python package MAELAS(v3.0), so that it can be used to obtain these quantities by first-principles calculations and classical spin-latticemodels in an automated way. We show that the required reference state to obtain the spontaneous volumemagnetostriction combines the equilibrium volume of the paramagnetic state and magnetic order of the groundstate. In the framework of a classical spin-lattice model, we find that the analysis of volume dependenceof this method jointly to the knowledge of the spatial derivative of the exchange interactions can revealthe equilibrium volume of the paramagnetic state and spontaneous volume magnetostriction unambiguouslywithout involving any calculation of the paramagnetic state. We identify an error in the theoretical expressionof the isotropic magnetostrictive coefficient ????????1,0 for uniaxial crystals given in previous publications, which iscorrected in this work. The presented computational tool may be helpful to provide a better understandingand characterization of the relationship between the exchange interaction and magnetoelasticity.

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

—

Návaznosti

—

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

224

Číslo periodika v rámci svazku

May

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

18

Strana od-do

—

Kód UT WoS článku

000981722900001

EID výsledku v databázi Scopus

2-s2.0-85152137823