New ternary superconducting compound La Ru2As2:Physical properties from density functional theory calculations

被引：0

作者：

M A Hadi ^{[1
]}

M S Ali ^{[2
]}

S H Naqib ^{[1
]}

A K M A Islam ^{[1
,3
]}

机构：

[1] Department of Physics, University of Rajshahi

[2] Department of Physics, Pabna University of Science and Technology

[3] International Islamic University Chittagong

来源：

Chinese Physics B | 2017年 / 26卷 / 03期

关键词：

new superconductor LaRu2As2; density functional theory(DFT) calculations; mechanical properties; electronic features;

D O I：

暂无

中图分类号：

TM26 [超导体、超导体材料];

学科分类号：

0805 ; 080502 ; 080801 ;

摘要：

In this paper, we perform the density functional theory(DFT)-based calculations by the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2for the first time.The optimized structural parameters are in good agreement with the experimental results. The calculated independent elastic constants ensure the mechanical stability of the compound. The calculated Cauchy pressure, Pugh’s ratio as well as Poisson’s ratio indicate that LaRu2As2should behave as a ductile material. Due to low Debye temperature, LaRu2As2may be used as a thermal barrier coating(TBC) material. The new compound should exhibit metallic nature as its valence bands overlap considerably with the conduction bands. LaRu2As2is expected to be a soft material and easily machinable because of its low hardness value of 6.8 GPa. The multi-band nature is observed in the calculated Fermi surface. A highly anisotropic combination of ionic, covalent and metallic interactions is expected to be in accordance with charge density calculation.

引用

页码：457 / 464

页数：8

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