Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations

被引：41

作者：

Boumia, L. ^{[1
]}

Dahmane, F. ^{[1
,2
]}

Doumi, B. ^{[3
]}

Rai, D. P. ^{[4
]}

Khandy, Shakeel A. ^{[5
]}

Khachai, H. ^{[6
]}

Meradji, H. ^{[7
]}

Reshak, Ali H. ^{[8
,9
,10
,11
]}

Khenata, R. ^{[2
]}

机构：

[1] Ctr Univ Tissemsilt, Inst Sci & Technol, Dept SM, Tissemsilt 38000, Algeria

[2] Univ Mascara, Dept Technol, Lab Phys Quant & Modelisat Math LPQ3M, Mascara 29000, Algeria

[3] Dr Tahar Moulay Univ Saida, Dept Phys, Fac Sci, Saida 20000, Algeria

[4] Pachhunga Univ Coll, Dept Phys, Aizawl 796001, India

[5] Islamic Univ Sci & Techonol, Dept Phys, Awantipora 192122, Jammu & Kashmir, India

[6] Djillali Liabes Univ Sidi Bel Abbes, Phys Dept, Lab Etud Mat & Istrumentat Opt, Sidi Bel Abbes 22000, Algeria

[7] Univ Badji Mokhtar, Fac Sci, Dept Phys, Lab Phys Rayonnements, Annaba, Algeria

[8] Czech Tech Univ, Fac Mech Engn, Dept Instrumentat & Control Engn, Tech 4, Prague 16607 6, Czech Republic

[9] Univ Malaya, Nanotechnol & Catalysis Res Ctr NANOCAT, Kuala Lumpur 50603, Malaysia

[10] Basrah Univ, Coll Sci, Phys Dept, Basrah, Iraq

[11] IUC, Al Estiqlal St, Basrah, Iraq

来源：

CHINESE JOURNAL OF PHYSICS | 2019年 / 59卷

关键词：

First-principles calculations; Hensler alloys; Structural properties; Magnetic properties; Half metallicity; HALF-METALLICITY; OPTICAL-PROPERTIES; AB-INITIO; GE; SI; MN; FE; PREDICTION; Z=AL; CR;

D O I：

10.1016/j.cjph.2019.04.002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations based on the density functional theory (DFT) within full-potential linearized augmented plane wave method (FP-LAPW) were carried out to investigate the structural, electronic and magnetic properties of Rh(2)CrZ (Z = Al, Ga, In) Heusler alloys. The electron exchange-correlation energyis described by the generalized gradient approximation (GGA-PBE), Tran and Blaha modified Becke-Johnson (TB-mBJ) potential and GGA + U (U is Hubbard correction). The present work reveals the stability of Rh(2)CrZ (Z = Al, Ga, In) Heusler in Cu2MnAl-type structure. The negative value of formation energy in Rh(2)CrZ (Z = Al, Ga, In) alloys indicates that these compounds can be synthesize experimentally. Rh(2)CrZ (Z = Al, Ga) are half metal ferromagnets and expected to be potential candidatefor application in spintronics. However, Rh2CrIn is nearly half metallic behavior.

引用

页码：281 / 290

页数：10

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