The effects of V doping on the intrinsic properties of SmFe10Co2 alloys: A theoretical investigation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F24%3A43972930" target="_blank" >RIV/49777513:23640/24:43972930 - isvavai.cz</a>

Result on the web

<a href="https://doi.org/10.1016/j.commatsci.2024.113029" target="_blank" >https://doi.org/10.1016/j.commatsci.2024.113029</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2024.113029" target="_blank" >10.1016/j.commatsci.2024.113029</a>

Result language

angličtina

Original language name

The effects of V doping on the intrinsic properties of SmFe10Co2 alloys: A theoretical investigation

Original language description

The present study focuses on the intrinsic properties of the SmFe10Co2-xVx (x = 0-2) alloys, which includes the SmFe10Co2 alloy, one of the most promising permanent magnets with the ThMn12 type of structure due to its large saturation magnetization (mu M-0(s) = 1.78 T), high Curie temperature (T-c = 859 K), and anisotropy field (mu H-0(a) = 12 T) experimentally obtained. Unfortunately, its low coercivity (&lt;0.4 T) hinders its use in permanent magnet applications. The effect of V-doping on magnetization, magnetocrystalline anisotropy energy, and Curie temperature is investigated by electronic band structure calculations. The spin-polarized fully relativistic KorringaKohn-Rostoker (SPR-KKR) band structure method, which employs the coherent potential approximation (CPA) to deal with substitutional disorder, has been used. The Hubbard-U correction to local spin density approximation (LSDA + U) was used to account for the large correlation effects due to the 4f electronic states of Sm. The computed magnetic moments and magnetocrystalline anisotropy energies were compared with existing experimental data to validate the theoretical approach&apos;s reliability. The exchange-coupling parameters from the Heisenberg model were used for obtaining the mean-field estimated Curie temperature. The magnetic anisotropy energy was separated into contributions from transition metals and Sm, and its relationships with the local environment, interatomic distances, and valence electron delocalization were analyzed. The suitability of the hypothetical SmFe10CoV alloy for permanent magnet manufacture was assessed using the calculated anisotropy field, magnetic hardness, and intrinsic magnetic properties.

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

<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

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

Name of the periodical

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Volume of the periodical

241

Issue of the periodical within the volume

MAY 25 2024

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

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UT code for WoS article

001233955300001

EID of the result in the Scopus database

2-s2.0-85190731700