First-Principles Calculation of the Half-Metallicity in the d0-d Half-Heusler KCrSb Compound: Novel Material for Energy and Spintronic Applications

被引:10
作者
Dergal, Samiha [1 ,2 ]
Rached, Habib [3 ,4 ]
Ait Belkacem, Ahmed Arab [3 ]
Saib, Hanane [5 ]
Hadji, Tarik [5 ]
Azzouz Rached, Ahmed [3 ]
机构
[1] Abou Bekr Belkaid Univ Tlemcen, Theoret Phys Lab, Solid State Phys Team, Box 119, Tilimsen 13000, Algeria
[2] Hassiba Benbouali Univ, Fac Technol, Sci & Technol Dept, Chlef 02000, Algeria
[3] Djillali Liabes Univ Sidi Bel Abbes UDL, Fac Exact Sci, Magnet Mat Lab LMM, Sidi Bel Abbes 22000, Algeria
[4] Hassiba Benbouali Univ Chlef UHBC, Fac Exact Sci & Informat FSEI, Dept Phys, Chlef 02000, Algeria
[5] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Lab Theoret Phys & Mat Phys, Chlef 02000, Algeria
来源
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2023年 / 260卷 / 09期
关键词
d(0)-d half-Heusler alloys; generalized gradient approximation; half-metallicity; KCrSb; mBJ-GGA; phase stability; SPIN-GAPLESS SEMICONDUCTORS; THERMODYNAMIC PROPERTIES; ALLOYS;
D O I
10.1002/pssb.202300024
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
In this study, the structural, electronic, magnetic, mechanical, and dynamical properties of the new d(0)-d half-Heusler (d(0)-d HH) KCrSb compound are investigated using spin-polarized first-principles calculations. Two distinct approaches are used: generalized gradient approximation (GGA) and the modified version of the Becke-Johnson GGA (mBJ-GGA). The stability investigations reveal an energetically, mechanically, and dynamically stable d(0)-d HH KCrSb. The magneto-electronic research shows a stable compound in the ferromagnetic state with a half-metallic behavior. The half-metallic gap is 0.9 and 1.2 eV from GGA and mBJ-GGA, respectively. It is found that the magnetic moment of the compound is an integer and follows the Slater-Pauling rule MT=(ZT-8)$M_{\text{T}} = \left(\right. Z_{\text{T}} - 8 \left.\right) \left(\mu\right)_{\text{B}}$& mu;(B). So, the d(0)-d HH KCrSb compound is a potential candidate for spintronic and optoelectronic devices.
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页数:6
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