First-principles calculations to investigate variation of cationic-ligand LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F22%3A00361149" target="_blank" >RIV/68407700:21220/22:00361149 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s12648-021-02242-7" target="_blank" >https://doi.org/10.1007/s12648-021-02242-7</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s12648-021-02242-7" target="_blank" >10.1007/s12648-021-02242-7</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles calculations to investigate variation of cationic-ligand LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce)

Popis výsledku v původním jazyce

Detailed cationic-ligand variation for LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce) compounds has been examined under the framework of full potential augmented plane wave (FP-APW) employed within density functional theory (DFT). Our theoretical computational calculations confirm reliable results, to experimentally mentioned data. We establish that ferromagnetic phase is more stable and also acceptable for magnetic properties. The designed band structures and projected density of state (DOS) of LmAl(2)Ge(2) confirm metallic character along with strong hybridization of (Ca, Y, La) d and Ce f states with (Al, Ge) p states. Furthermore, the analysis of magnetic properties of CaAl2Ge2, YAl2Ge2 and LaAl2Ge2 compounds shows weak ferromagnetic character as compared to CeAl2Ge2 compound.

Název v anglickém jazyce

First-principles calculations to investigate variation of cationic-ligand LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce)

Popis výsledku anglicky

Detailed cationic-ligand variation for LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce) compounds has been examined under the framework of full potential augmented plane wave (FP-APW) employed within density functional theory (DFT). Our theoretical computational calculations confirm reliable results, to experimentally mentioned data. We establish that ferromagnetic phase is more stable and also acceptable for magnetic properties. The designed band structures and projected density of state (DOS) of LmAl(2)Ge(2) confirm metallic character along with strong hybridization of (Ca, Y, La) d and Ce f states with (Al, Ge) p states. Furthermore, the analysis of magnetic properties of CaAl2Ge2, YAl2Ge2 and LaAl2Ge2 compounds shows weak ferromagnetic character as compared to CeAl2Ge2 compound.

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

INDIAN JOURNAL OF PHYSICS

ISSN

0973-1458

e-ISSN

0974-9845

Svazek periodika

96

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

9

Strana od-do

3151-3159

Kód UT WoS článku

000753243000002

EID výsledku v databázi Scopus

2-s2.0-85124563465