Cationic variation for LnAl(2)Si(2) (Ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00361191" target="_blank" >RIV/68407700:21220/22:00361191 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.molstruc.2021.132136" target="_blank" >https://doi.org/10.1016/j.molstruc.2021.132136</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2021.132136" target="_blank" >10.1016/j.molstruc.2021.132136</a>

Result language
angličtina
Original language name
Cationic variation for LnAl(2)Si(2) (Ln = Y, Sm, Tb, Dy, Yb) compounds by density functional theory
Original language description
Detailed Cationic variation for LnAl(2)Si(2) (Ln = Y, Sm, Tb, Dy, Yb) compounds have been discussed under the frame work of density functional theory (DFT). Our reported optimized theoretical lattice constants for the studied material are in good agreement with experimental measurements and we also find that ferromagnetic phase is more stabilize and acceptable in comparison with Nonmagnetic phase. The calculated band structures and density of state (DOS) of LnAl(2)Si(2) show metallic nature due to the overlapping and crossing mechanisms of minima of conduction band (CB) and maxima valance band (VB) across the Fermi level as well as strong hybridization of Y d and Sm/Tb/Dy/Yb f states with (Al, Si) p states in both spin configurations. Lastly, the investigation of magnetic properties defines a strong metallic behavior for all these understudy ferromagnetic compounds. These result shows that the ternary lanthanide based aluminum silicides are likely encouraging candidates for advance future magnetic applications especially in the vast area of spintronics.
Czech name
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Czech description
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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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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