Theoretical insight of stabilities and optoelectronic features of Ru-based Heusler alloys: Ab-initio calculations

被引：19

作者：

Guezmir, A. ^{[1
]}

Rached, H. ^{[1
,2
]}

Bentouaf, A. ^{[3
,4
]}

Caid, M. ^{[1
,5
]}

Benkhettou, N. ^{[1
]}

Rached, D. ^{[1
]}

Sidoumou, M. ^{[6
]}

机构：

[1] Djillali Liabes Univ Sidi Bel Abbes, Fac Exact Sci, Magnet Mat Lab, Sidi Bel Abbes 22000, Algeria

[2] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, Chlef 02000, Algeria

[3] Djillali Liabes Univ Sidi Bel Abbes, Lab Phys Chem Adv Mat, Sidi Bel Abbes 22000, Algeria

[4] Dr Moulay Tahar Univ Saida, Fac Technol, Saida 20000, Algeria

[5] Higher Teacher Training Sch Bou Saada, Dept Exact Sci, Bou Saada 28001, Algeria

[6] Univ Blida 1, Theoret Phys & Radiat Matter Interact Lab LPTHIRM, Phys Dept, Blida 09000, Algeria

来源：

COMPUTATIONAL CONDENSED MATTER | 2021年 / 28卷

关键词：

Ru-based Hensler alloys; DFT calculations; Electronic structures; Optical responses; THERMOELECTRIC PROPERTIES;

D O I：

10.1016/j.cocom.2021.e00573

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Herein, the structural, elastic, electronic, and optical properties of Ru2TiSi and Ru2VAl Heusler alloys (HAs) compounds were calculated using the pseudopotential scheme within GGA + U approach. The obtained equilibrium ground states of properties were compared with the available theoretical and experimental results. The calculated elastic constants revealed that the studied compounds were mechanically stable. The elastic moduli were estimated from the Voigt-Reuss-Hill approximations and categorize these compounds as an anisotropic hard materials. The electronic structures divulged that the Ru2TiSi exhibits a semiconductor behavior with an indirect band gap, while Ru2VAl compound shows a metallic nature. Furthermore, the optical responses were calculated and discussed in details.

引用

页数：7

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