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As transition metal borides have been successfully synthesised, the study of the combination of transition metal and boron is another effective way to investigate the properties of boride. We have predicted the novel phase  Amm2 -NbB 4 . Using the Cambridge Serial Total Energy Package (CASTEP) code, we further researched on the mechanical, electronic and optical properties of  C2/c - and  Amm2 -NbB 4 . It is found that both the phases of NbB 4  are dynamically and mechanically stable at 0 and 100 GPa. Their Vickers hardness values are both 34 GPa, which indicate that they are hard materials. The band gap of  C2/c -NbB 4  is 0.145 eV, which indicates that it is a semiconductor (or metalloid) at 0 GPa. For the  Amm2 -NbB 4 , the band structure without band gap indicates it is a metal at 0 GPa. The optical properties of these two structures are similar. At 0 eV, the real part of dielectric function is 28.8 for  C2/c -NbB 4 , and the real part value for  Amm2 -NbB 4  is 43. We hope our work will provide some help to the experimental work about the technology of the material.

Mechanical, Electronic and Optical Properties of Two Phases of NbB 4 : First-Principles Calculations