Ab initio study of phase transition and thermodynamic properties of PtN

The transition phase of PtN from zincblende (ZB) structure to rocksalt (RS) structure is investigated by ab initio plane-wave pseudopotential density functional theory method, and 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 the ZB structure to the RS structure occurs at the pressure of 18.2 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 Theta and heat capacity C-V on the pressure P, together with the heat capacity C-V on the temperature T are also successfully obtained. (C) 2008 Elsevier B.V. All rights reserved.