title: Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations.
abstract: The crystal structures of Rh2B and RhB2 at ambient pressure were explored by using the evolutionary methodology. A monoclinic P2₁/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 P2₁/m phase of Rh2B transforms to the C2/m phases. For RhB2, a new monoclinic P2₁/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.
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Binhua
authors.initials: B
authors.lastname: Chu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Da
authors.initials: D
authors.lastname: Li
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Fubo
authors.initials: F
authors.lastname: Tian
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Defang
authors.initials: D
authors.lastname: Duan
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Sha
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Yunzhou
authors.initials: Y
authors.lastname: Lv
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Huadi
authors.initials: H
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Bingbing
authors.initials: B
authors.lastname: Liu
authors.affiliation: State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
authors.forename: Tian
authors.initials: T
authors.lastname: Cui