New ternary superconducting compound LaRu2As2： Physical properties from density functional theory calculations

In this paper, we perform the density functional theory （DFT） -based calculations by the first-principles pseudopo- tential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for the first time. The optimized structural parameters are in good agreement with...

Full description

Saved in:
Bibliographic Details
Published in:Chinese physics B 2017-03, Vol.26 (3), p.453-460
Main Authors: Hadi, M A, Ali, M S, Naqib, S H, Islam, A K M A
Format: Article
Language:English
Subjects:
density functional theory (DFT) calculations
electronic features
mechanical properties
new superconductor LaRu
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this paper, we perform the density functional theory （DFT） -based calculations by the first-principles pseudopo- tential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for the first time. The optimized structural parameters are in good agreement with the experimental results. The calculated independent elas- tic constants ensure the mechanical stability of the compound. The calculated Cauchy pressure, Pugh＇s ratio as well as Poisson＇s ratio indicate that LaRu2As2 should behave as a ductile material. Due to low Debye temperature, LaRu2As2 may 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. LaRu2As2 is 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.
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/26/3/037103