Half-metallicity in new Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn): A first-principles study

被引：5

作者：

Rajabi, Kh ^{[1
]}

Ahmadian, F. ^{[1
]}

机构：

[1] Islamic Azad Univ, Shahreza Branch, Dept Phys, Shahreza, Iran

来源：

SOLID STATE COMMUNICATIONS | 2018年 / 271卷

关键词：

Half-metals; Heusler alloys; Magnetic properties; Electronic properties; FERROMAGNETISM; FERRIMAGNETISM; MAGNETISM; NA; SB; SEMICONDUCTORS; PREDICTION; STABILITY; ORIGIN; SE;

D O I：

10.1016/j.ssc.2017.12.011

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.

引用

页码：29 / 38

页数：10

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