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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1252

Číslo periodika v rámci svazku

March

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

—

Kód UT WoS článku

000744650100005

EID výsledku v databázi Scopus

2-s2.0-85121319978