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

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【Author】 Bin-Hua Chu;Yuan Zhao;Jin-Liang Yan;Da Li;School of Physics and Opto-Electronic Engineering, Ludong University;State Key Laboratory of Superhard Materials, Jilin University;

【机构】 School of Physics and Opto-Electronic Engineering, Ludong University； State Key Laboratory of Superhard Materials, Jilin University；

【摘要】 A new phase of RhB₄ is 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-RhB₄ belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB₄ structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.更多还原

【Abstract】 A new phase of RhB₄ is 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-RhB₄ belongs to the orthorhombic Pnnm space group. The calculated phonon band structure shows that the orthorhombic Pnnm o-RhB₄ structure is stable at ambient pressure. We expect that the phase transition can be further confirmed by experiments.更多还原

【关键词】 orthorhombic； belongs； enthalpy； phonon； ambient； covalent； expect； constants； boron； modulus；

【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

【文献出处】 Chinese Physics Letters ,中国物理快报(英文版) , 编辑部邮箱 ,2018年01期

【分类号】TQ163
【下载频次】31

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