Ground State Structures of Boron-Rich Rhodium Boride:An Ab Initio Study  

作　　者：Bin-Hua Chu Yuan Zhao Jin-Liang Yan Da Li 初斌华;赵元;闫金良;李达(School of Physics and Opto-Electronic Engineering,Ludong University,Yantai 264025;State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012)

机构地区：[1]School of Physics and Opto-Electronic Engineering,Ludong University,Yantai 264025 [2]State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012

出　　处：《Chinese Physics Letters》2018年第1期55-58,共4页中国物理快报(英文版)

基　　金：Supported by the Natural Science Foundation of Shandong Province under Grant Nos ZR2016AP02,ZR2016FM38 and ZR2016EMP01;the Innovation Project of Ludong University under Grant No LB2016013;the Open Project of State Key Laboratory of Superhard Materials of Jilin University under Grant No 201605;the National Natural Science Foundation of China under Grant Nos 11704170 and 61705097

摘　　要：A new phase of RhB4is predicted based on first-principles calculations.The new phase belongs to the orthorhombic Pnnm space group,named as o-RhB4,and analysis of the calculated enthalpy shows that o-RhB4belongs to the orthorhombic Pnnm space group.The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB4structure is stable at ambient pressure.We expect that the phase transition can be further confirmed by experiments.

分 类 号：TQ163[化学工程—高温制品工业]