Comparisons of half-metallic results of Al0.75Co0.25Sb diluted magnetic semiconductor with generalized gradient approximation (GGA) and Tran Blaha modified Becke-Johnson (TB_mBJ) potential methods

被引：15

作者：

Ozdemir, Evren G. ^{[1
,2
]}

Merdan, Ziya ^{[2
]}

机构：

[1] Ankara Haci Bayram Veli Univ, Pohl & Sci & Arts Fac, Dept Phys, Ankara, Turkey

[2] Gazi Univ, Sci Fac, Dept Phys, Ankara, Turkey

来源：

PHYSICA B-CONDENSED MATTER | 2020年 / 581卷

关键词：

TB_mBJ; Wien2k; GGA; Diluted magnetic semiconductor; DFT; LATTICE DYNAMICAL PROPERTIES; HEUSLER COMPOUND; ELECTRONIC-STRUCTURE; ELASTIC PROPERTIES; CO; SPINTRONICS; COMPRESSIBILITY; EXCHANGE; BEHAVIOR; MN;

D O I：

10.1016/j.physb.2019.411841

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Theoretical calculations of Al0.75Co0.25Sb diluted magnetic semiconductor (DMS) were investigated by using both GGA and TB_mBJ methods. First, the energy-volume optimization curves of AlAs and Al0.75Co0.25Sb compounds were plotted and the ferromagnetic (FM) phases were observed to be more energetically stable. The spinup states showed metallic properties while the spin-down states had a semiconductor nature. While these properties did not change, some differences were observed in the band gap values. Fermi energies were calculated as 0.298 and 0.462 R y and band gap values were obtained as 0.229 and 0.855 eV by using GGA and TB_mBJ methods, respectively. The values of the total magnetic moments did not change and they were obtained as 2.00 mu(B)/f.u. in both methods. Finally, the elastic properties of Al0.75Co0.25Sb compound were calculated. According to these results, Al0.75Co0.25Sb compound is a brittle half-metal ferromagnetic material and it is suitable for use in spintronic applications.

引用

页数：8

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