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

作     者：M A Hadi M S Ali S H Naqib A K M A Islam 

作者机构：Department of Physics University of Rajshahi Rajshahi 6205 Bangladesh Department of Physics Pabna University of Science and Technology Pabna 6600 Bangladesh International Islamic University Chittagong Chittagong 4203 Bangladesh 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2017年第26卷第3期

页      面：453-460页

核心收录：

学科分类：080801[工学-电机与电器] 0808[工学-电气工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

主　　题：new superconductor LaRu2As2 density functional theory (DFT) calculations mechanical proper-ties electronic features 

摘      要：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.