Interplay between Structural, Electronic, and Magnetic Properties in the p0-d Semi-Heusler Compounds: The Case of Li-Based Compounds

Half-metallic semi-Heusler compounds (also known as half-Heusler compounds) are currently at the forefront of scientific research due to their potential applications in spintronic devices. Unlike other semi-Heuslers, the p0(d0)-d compounds do not appear to crystallize in the typical variant of the C...

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Bibliographic Details
Published inCrystals (Basel) Vol. 14; no. 8; p. 693
Main Authors Özdoğan, Kemal, Galanakis, Iosif
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.08.2024
Subjects
ab initio calculations
electronic structure
Electrons
Equilibrium
Ferromagnetism
First principles
Heusler compounds
Intermetallic compounds
magnetic materials
Magnetic properties
Semiconductors
Slater–Pauling rule
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Summary:Half-metallic semi-Heusler compounds (also known as half-Heusler compounds) are currently at the forefront of scientific research due to their potential applications in spintronic devices. Unlike other semi-Heuslers, the p0(d0)-d compounds do not appear to crystallize in the typical variant of the C1b structure. We investigate this phenomenon in the p0-d Heusler compounds LiYGa and LiYGe, where Y varies between Ca and Zn, using first-principles ab initio electronic band-structure calculations. We examine the electronic and magnetic properties of these compounds in relation to the three possible C1b structures. Notably, LiVGa, LiVGe, LiMnGa, and LiCrGe are half-metallic ferromagnets across all three variations of the C1b lattice structure. Our findings will serve as a foundation for future experimental studies on these compounds.
ISSN:2073-4352
2073-4352
DOI:10.3390/cryst14080693