Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Variation of cation-ligands XAl2Ge2 (X = Pr, Nd, Gd, Tb) compounds by employing density functional theory
Original language description
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.
Czech name
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Czech description
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Classification
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
10610 - Biophysics
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Zhōngguó Wùlǐ Xuékān
ISSN
0577-9073
e-ISSN
2309-9097
Volume of the periodical
90
Issue of the periodical within the volume
August
Country of publishing house
CN - CHINA
Number of pages
9
Pages from-to
266-274
UT code for WoS article
001251111200001
EID of the result in the Scopus database
2-s2.0-85194903285