Abstract
First principles calculations are used to investigate the structural, elastic, and electronic properties of 4d transition metal diborides MB 2 (M=Zr, Nb, Mo, Tc, Ru, Rh). It is found that both TcB 2 and MoB 2 are ultrahard materials. Among 4d transition metal diborides, hexagonal ReB 2-type TcB 2 has the highest C 33 value of 947 GPa, which indicates the high incompressibility along the c axis. The hexagonal ReB 2-type and orthorhombic RuB 2-type structures are the ground-state phase for TcB 2 and MoB 2, respectively. Both the highly directional covalency and the zigzag topology of interconnected bonds are the origin of the lower compressibility.
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