Structural phase transition, electronic and thermoelectric properties of osmium silicide

摘要

The structural phase transition, electronic band structure and transport properties of OsSi intermetallic compound have been studied using density functional theory (DFT). The pressure induced phase transition from B_(20) phase to B_2 phase is observed at 5.3 GPa and compared with other theoretical results. The band structures show that OsSi semiconductor in B_(20) phase with indirect band gap of 0.62 eV. We have also studied the transport properties in terms of electrical conductivity (σ/τ) and Seebeck coefficient (S) in the stable (B_(20)) phase. Our results show that OsSi is p-type semiconductor and is in good agreement with the experimental data.