Transition phase and thermodynamic properties of PtC from first-principles calculations

Abstract

The transition phase of PtC from zincblende (ZB) structure to rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory; the thermodynamic properties of the ZB and RS structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The transition phase from ZB structure to RS structure occurs at the pressure of 51.7 GPa, which agrees well with other calculated values. Moreover, the dependences of the relative volume V / V 0 on the pressure P , the Debye temperature Θ and heat capacity C V on the pressure P , together with the heat capacity C V on the temperature T are also successfully obtained.