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

doi:10.1088/1674-1056/26/3/037103

摘要/Abstract

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 LaRu₂As₂ for 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 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.

关键词: new superconductor LaRu₂As₂, density functional theory (DFT) calculations, mechanical properties, electronic features

Abstract: 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 LaRu₂As₂ for 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 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.

Key words: new superconductor LaRu₂As₂, density functional theory (DFT) calculations, mechanical properties, electronic features

中图分类号: (Transition metals and alloys)

71.20.Be

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 62.20.-x (Mechanical properties of solids) 71.20.-b (Electron density of states and band structure of crystalline solids)

M A Hadi,M S Ali,S H Naqib,A K M A Islam. New ternary superconducting compound LaRu₂As₂: Physical properties from density functional theory calculations[J]. 中国物理B, 2017, 26(3): 37103-037103.

M A Hadi, M S Ali, S H Naqib, A K M A Islam. New ternary superconducting compound LaRu₂As₂: Physical properties from density functional theory calculations[J]. Chin. Phys. B, 2017, 26(3): 37103-037103.

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

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

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