Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: An ab-initio study

doi:10.1088/1674-1056/24/11/117401

中国物理B ›› 2015, Vol. 24 ›› Issue (11): 117401-117401.doi: 10.1088/1674-1056/24/11/117401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study

M. A. Hadi^a, M. A. Alam^b, M. Roknuzzaman^c, M. T. Nasir^a, A. K. M. A. Islam^{a d}, S. H. Naqib^a

a Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
b Department of Physics, Rajshahi University of Engineering and Technology, Rajshahi-6204, Bangladesh;
c Department of Physics, Jessore University of Science and Technology, Jessore-7408, Bangladesh;
d International Islamic University Chittagong, 154/A College road, Chittagong, Bangladesh

收稿日期:2015-05-26 修回日期:2015-07-08 出版日期:2015-11-05 发布日期:2015-11-05
通讯作者: S. H. Naqib E-mail:salehnaqib@yahoo.com

Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study

M. A. Hadi^a, M. A. Alam^b, M. Roknuzzaman^c, M. T. Nasir^a, A. K. M. A. Islam^{a d}, S. H. Naqib^a

a Department of Physics, University of Rajshahi, Rajshahi-6205, Bangladesh;
b Department of Physics, Rajshahi University of Engineering and Technology, Rajshahi-6204, Bangladesh;
c Department of Physics, Jessore University of Science and Technology, Jessore-7408, Bangladesh;
d International Islamic University Chittagong, 154/A College road, Chittagong, Bangladesh

Received:2015-05-26 Revised:2015-07-08 Online:2015-11-05 Published:2015-11-05
Contact: S. H. Naqib E-mail:salehnaqib@yahoo.com

摘要/Abstract

摘要： The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li₂IrSi₃, are calculated using an ab-initio technique. We adopt the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented by the CASTEP code. The calculated structural parameters show reasonable agreement with the experimental results. The elastic moduli of this interesting material are calculated for the first time. The electronic band structure and electronic energy density of states indicate the strong covalent Ir-Si and Si-Si bonding, which leads to the formation of the rigid structure of Li₂IrSi₃. Strong covalency gives rise to a high Debye temperature in this system. We discuss the theoretical results in detail in this paper.

关键词: silicide superconductor, crystal structure, elastic properties, electronic structures

Abstract: The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li₂IrSi₃, are calculated using an ab-initio technique. We adopt the plane-wave pseudopotential approach within the framework of the first-principles density functional theory (DFT) implemented by the CASTEP code. The calculated structural parameters show reasonable agreement with the experimental results. The elastic moduli of this interesting material are calculated for the first time. The electronic band structure and electronic energy density of states indicate the strong covalent Ir-Si and Si-Si bonding, which leads to the formation of the rigid structure of Li₂IrSi₃. Strong covalency gives rise to a high Debye temperature in this system. We discuss the theoretical results in detail in this paper.

Key words: silicide superconductor, crystal structure, elastic properties, electronic structures

中图分类号: (Occurrence, potential candidates)

74.10.+v

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 62.20.de (Elastic moduli) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

M. A. Hadi, M. A. Alam, M. Roknuzzaman, M. T. Nasir, A. K. M. A. Islam, S. H. Naqib. Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study[J]. 中国物理B, 2015, 24(11): 117401-117401.

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Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study

Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li₂IrSi₃: An ab-initio study

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