A comparative study on electronic and structural properties of transition metal monosilicides, CrSi(B20-type), RhSi(B20-type), RhSi(B31-type) and RhSi(B2-type)

摘要

Transition metal based monosilicide compounds (CrSi and RhSi) have been investigated theoretically from ab initio calculations. The structural and electronic band calculations of CrSi and different phases of RhSi crystals show that the metallic property and hypothetically constructed structures of RhSi(Pnma) under different pressures from 0 GPa to 75 GPa show a certain difference only along ΓZ directions of the high symmetry points of first Brillouin zone. The character of the bands around fermi level was determined by partial density of state calculations.