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.

引用

页码：767 / 777

页数：11

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