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标题：Structural, mechanical, and electronic properties of Rh₂B and RhB₂: first-principles calculations
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作者：Binhua Chu ; Da Li ; Fubo Tian 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2015
卷号：5
DOI：10.1038/srep10500
出版社：Springer Nature
摘要：The crystal structures of Rh₂B and RhB₂ at ambient pressure were explored by using the evolutionary methodology. A monoclinic P 2₁/ m structure of Rh₂B was predicted and donated as Rh₂B-I, which is energetically much superior to the previously experimentally proposed Pnma structure. At the pressure of about 39 GPa, the P 2₁/ m phase of Rh₂B transforms to the C 2/ m phases. For RhB₂, a new monoclinic P 2₁/ m phase was predicted, named as RhB₂-II, it has the same structure type with Rh₂B. Rh₂B-I and RhB₂-II are both mechanically and dynamically stable. They are potential low compressible materials. The analysis of electronic density of states and chemical bonding indicates that the formation of strong and directional covalent B-B and Rh-B bonds in these compounds contribute greatly to their stabilities and high incompressibility.