Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11140%2F24%3A10481622" target="_blank" >RIV/00216208:11140/24:10481622 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=A.phEZ8.rq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=A.phEZ8.rq</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.cjph.2023.12.002" target="_blank" >10.1016/j.cjph.2023.12.002</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Popis výsledku v původním jazyce

The present report aims to examine detailed Cationic ligands replacement for XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing the density functional theory (DFT) within full-potential linear augmented plane wave (FP LAPW) method. For the structural determination, the generalized gradient (PBE-GGA) approximation has been used to get theoretical reliable and analogous results with the available experimental data. We have further established that the ferromagnetic phase is more stable and suitable for calculation of the magnetic properties. The two approximations namely (PBE-GGA and GGA+U) are used for the investigation of band structures. The band structures along with density of state (DOS) plots approve the metallic character of XAl2Ge2. There exists a strong hybridization between (Pr, Nd, Gd, Tb) f and (Al, Ge) s, p states. Also, the examination of magnetic properties confirms a strong ferromagnetism in XAl2Ge2 compounds.

Název v anglickém jazyce

Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory

Popis výsledku anglicky

The present report aims to examine detailed Cationic ligands replacement for XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing the density functional theory (DFT) within full-potential linear augmented plane wave (FP LAPW) method. For the structural determination, the generalized gradient (PBE-GGA) approximation has been used to get theoretical reliable and analogous results with the available experimental data. We have further established that the ferromagnetic phase is more stable and suitable for calculation of the magnetic properties. The two approximations namely (PBE-GGA and GGA+U) are used for the investigation of band structures. The band structures along with density of state (DOS) plots approve the metallic character of XAl2Ge2. There exists a strong hybridization between (Pr, Nd, Gd, Tb) f and (Al, Ge) s, p states. Also, the examination of magnetic properties confirms a strong ferromagnetism in XAl2Ge2 compounds.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10610 - Biophysics

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Zhōngguó Wùlǐ Xuékān

ISSN

0577-9073

e-ISSN

2309-9097

Svazek periodika

90

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

CN - Čínská lidová republika

Počet stran výsledku

9

Strana od-do

266-274

Kód UT WoS článku

001251111200001

EID výsledku v databázi Scopus

2-s2.0-85194903285