Automated calculations of exchange magnetostriction
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989100:27740/23:10252243
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Automated calculations of exchange magnetostriction
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - 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.)
Result continuities
Project
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Continuities
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Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
1879-0801
Volume of the periodical
224
Issue of the periodical within the volume
May
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
18
Pages from-to
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UT code for WoS article
000981722900001
EID of the result in the Scopus database
2-s2.0-85152137823