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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DOI：
10.1088/1674-1056/26/3/037103
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发表时间：
2017-03-01
影响因子：
1.7
通讯作者：
Islam, A. K. M. A.
中科院分区：
文献类型：
--
作者：
Hadi, M. A.;Ali, M. S.;Islam, A. K. M. A.
本文采用密度泛函理论（DFT）的第一性原理赝势方法，首次研究了新发现的超导体LaRu2As2的物理性质.优化后的结构参数与实验结果吻合较好。计算的独立弹性常数保证了化合物的机械稳定性。计算的Cauchy压力、Pugh比和泊松比表明LaRu_2As_2是一种韧性材料。由于低德拜温度，LaRu2As2可以用作热障涂层（TBC）材料。新化合物应表现出金属性质，因为其价带与导带相当大地重叠。LaRu2As2由于其6.8GPa的低硬度值而被预期为软材料并且易于加工。在计算的费米面中观察到多带性质。离子、共价和金属相互作用的高度各向异性组合预期与电荷密度计算一致。
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.