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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.
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篇名 New ternary superconducting compound LaRu2As2:Physical properties from density functional theory calculations
来源期刊 中国物理B(英文版) 学科
关键词 new superconductor LaRu2As2 density functional theory (DFT) calculations mechanical properties electronic features
年,卷(期) 2017,(3) 所属期刊栏目
研究方向 页码范围 453-460
页数 8页 分类号
字数 语种 英文
DOI 10.1088/1674-1056/26/3/037103
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new superconductor LaRu2As2
density functional theory (DFT) calculations
mechanical properties
electronic features
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期刊影响力
中国物理B(英文版)
月刊
1674-1056
11-5639/O4
北京市中关村中国科学院物理研究所内
eng
出版文献量(篇)
17050
总下载数(次)
0
总被引数(次)
27962
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