First-principles calculations to investigate magnetic and thermodynamic properties of new multifunctional full-Heusler alloy Co2TaGa

被引：203
作者：
Ayad, M. [1 ]
Belkharroubi, F. [1 ]
Boufadi, F. Z. [1 ,2 ]
Khorsi, M. [1 ]
Zoubir, M. K. [1 ]
Ameri, M. [1 ,2 ]
Ameri, I [2 ]
Al-Douri, Y. [3 ,4 ,5 ]
Bidai, K. [1 ,6 ]
Bensaid, D. [1 ]
机构：
[1] Univ Djillali Liabes Sidi Bel Abbes, Lab Phys Chem Adv Mat, BP 89, Sidi Bel Abbes 22000, Algeria
[2] Univ Djillali Liabes Sidi Bel Abbes, Fac Sci, Phys Dept, Sidi Bel Abbes 22000, Algeria
[3] Cihan Univ Sulaimaniya, Univ Res Ctr, Sulaimaniya 46002, Iraq
[4] Univ Malaya, Nanotechnol & Catalysis Res Ctr NANOCAT, Kuala Lumpur 50603, Malaysia
[5] Bahcesehir Univ, Fac Engn & Nat Sci, Dept Mechatron Engn, TR-34349 Istanbul, Turkey
[6] Univ Mascara, Fac Sci Nat & Life, Dept Biol, Mascara 29000, Algeria
来源：
INDIAN JOURNAL OF PHYSICS | 2020年 / 94卷 / 06期
关键词：
Full-Heusler alloy; Magnetic; Thermodynamic; First-principles; 78; 40; Kc; 75; 50; Ee; 88; 05; De; 63; 20; dk; AB-INITIO; PHASE; TRANSITION; COMPOUND; Z=AL; FE; GE; SB;
D O I：
10.1007/s12648-019-01518-3
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The structural, elastic, electronic, magnetic and thermodynamic properties of Co2TaGa full-Heusler alloy are investigated using density functional theory-based full-potential linearized augmented plane waves method. Our results present Co2TaGa full-Heusler in CuHg2Ti-type structure FM phase that is mechanically and dynamically stable at pressure. The negative formation energy of Co2TaGa is -1.516 eV that can be synthesized experimentally. The electronic properties of 3d transition metal-based full-Heusler compound Co2TaGa are calculated within Perdew-Burke-Ernzerhof generalized gradient approximation. Co2TaGa is predicted to be half-metallic ferrimagnet with an indirect band gap and 100% spin polarization. The calculated total magnetic moment is 2 mu(B), which is mainly determined by Co partial moment, and total spin magnetic moment is in conformity with Slater-Pauling rule Mt that gives a simple function of valence electrons number, Zt, formulated as Mt = Zt - 18.
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收藏
页码：767 / 777
页数：11
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