First-principles calculations to investigate variation of cationic-ligand LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce)
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
First-principles calculations to investigate variation of cationic-ligand LmAl(2)Ge(2) (Lm = Ca, Y, La and Ce)
Original language description
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.
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
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INDIAN JOURNAL OF PHYSICS
ISSN
0973-1458
e-ISSN
0974-9845
Volume of the periodical
96
Issue of the periodical within the volume
11
Country of publishing house
IN - INDIA
Number of pages
9
Pages from-to
3151-3159
UT code for WoS article
000753243000002
EID of the result in the Scopus database
2-s2.0-85124563465