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

被引:1
|
作者
Ozdogan, Kemal [1 ]
Galanakis, Iosif [2 ]
机构
[1] Yildiz Tech Univ, Dept Phys, TR-34210 Istanbul, Turkiye
[2] Univ Patras, Sch Nat Sci, Dept Mat Sci, GR-26504 Patras, Greece
关键词
Heusler compounds; ab initio calculations; first principles; electronic structure; magnetic materials; Slater-Pauling rule; BAND-STRUCTURE; ALLOYS; COMBINATORIAL;
D O I
10.3390/cryst14080693
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
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 p(0)(d(0))-d compounds do not appear to crystallize in the typical variant of the C1b structure. We investigate this phenomenon in the p(0)-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 C1(b) 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.
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页数:12
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