Theoretical investigations of structural, elastic, electronic and thermal properties of Damiaoite PtIn2

In this paper, we report theoretical calculations based on ab initio total energy calculations using the full potential linearized augmented plane wave (FP-LAPW) method and the plane wave method with ultrasoft pseudo-potential (UPP) scheme in the frame of generalized gradient approximation (GGA). These calculations are the first step in the investigation of structural, electronic properties of Damiaoite PtIn2. The thermodynamic properties will be calculated using the quasi-harmonic Debye model, in which the isothermal bulk modulus, thermal expansion coefficient, and specific heat for high pressures and temperatures are investigated. The major electronic trends show that PtIn2 in Damiaoite structure is metallic with covalent bonding nature. The elastic properties calculations show that our system is mechanically stable but lower hard. (C) 2007 Elsevier B.V. All rights reserved.