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

被引：198

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

共 60 条

[31] FORMATION AND COUPLING OF MAGNETIC-MOMENTS IN HEUSLER ALLOYS
KUBLER, J
WILLIAMS, AR
SOMMERS, CB
[J]. PHYSICAL REVIEW B, 1983, 28 (04): : 1745 - 1755
[32] Band structure calculations for Heusler phase Co2YBi and half-Heusler phase Co2YBi (Y = Mn, Cr)
Li, Jia
Li, Yangxian
Dai, Xuefang
Xu, Xuewen
[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2009, 321 (05) : 365 - 372
[33] Mehl M. J., 1995, INTERMETALLIC COMPOU, VI
[34] PRESSURE-DEPENDENCE OF THE ELASTIC-MODULI IN ALUMINUM-RICH AL-LI COMPOUNDS
MEHL, MJ
[J]. PHYSICAL REVIEW B, 1993, 47 (05) : 2493 - 2500
[35] Surface mechanics induced stress disturbances in an elastic half-space subjected to tangential surface loads
Mi, Changwen
[J]. EUROPEAN JOURNAL OF MECHANICS A-SOLIDS, 2017, 65 : 59 - 69
[36] The compressibility of media under extreme pressures
Murnaghan, FD
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 : 244 - 247
[37] Ab initio study of phase transition and thermodynamic properties of PtN
Peng, Feng
Fu, Hongzhi
Yang, Xiangdong
[J]. PHYSICA B-CONDENSED MATTER, 2008, 403 (17) : 2851 - 2855
[38] Transition phase and thermodynamic properties of PtC from first-principles calculations
Peng, Feng
Fu, Hong-Zhi
Yang, Xiang-Dong
[J]. SOLID STATE COMMUNICATIONS, 2008, 145 (03) : 91 - 94
[39] First-principles calculations of thermodynamic properties of TiB2 at high pressure
Peng, Feng
Fu, Hong-Zhi
Cheng, Xin-Lu
[J]. PHYSICA B-CONDENSED MATTER, 2007, 400 (1-2) : 83 - 87
[40] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY
PERDEW, JP
WANG, Y
[J]. PHYSICAL REVIEW B, 1992, 45 (23): : 13244 - 13249

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