title: Prediction of new superhard boron-rich compounds.
abstract: Boron solids exhibit a fascinating geometric and electronic structure. The properties of alpha-rhombohedral boron can be significantly changed by the addition of other atomic constituents. It is found that Pauling's bond valence principle plays an important role in designing boron-rich semiconductors. We have designed the novel boron-rich phases B12N2X (X = Zn, Cd, Be) with the boron carbide type structure by combining Pauling's bond valence principle with first-principles techniques. Their energy gaps, bulk moduli, microhardnesses, and total energies have been calculated. The results show that they are new superhard materials and potential semiconductors. It has been elucidated why B12N2 is metallic but B12N2Be is a semiconductor. This should open up new potential areas for predicting novel boron-rich compounds for industrial applications.
authors.affiliation: Department of Chemical Engineering, Yanshan University, Qinhuangdao 066004, China. fmgao@ysu.edu.cn
authors.forename: Faming
authors.initials: F
authors.lastname: Gao
authors.forename: Xiujuan
authors.initials: X
authors.lastname: Qin
authors.forename: Liqin
authors.initials: L
authors.lastname: Wang
authors.forename: Yunhua
authors.initials: Y
authors.lastname: He
authors.forename: Guifang
authors.initials: G
authors.lastname: Sun
authors.forename: Li
authors.initials: L
authors.lastname: Hou
authors.forename: Wenyin
authors.initials: W
authors.lastname: Wang