Theoretical investigation of the structural stabilities, elastic properties and band structure characteristics of platinum carbide

ABSTRACT

Ab initio calculations based on the density functional theory within the full-potential linearized augmented plane wave method were carried out to investigate the structural stabilities of the different crystallographic phases, the pressure-induced phase transition and the electronic properties of the platinum carbide (PtC) compound. The zinc-blende (ZB), rock-salt (RS), cesium chloride (CsCl), wurtzite (WZ), nickel arsenide (NiAs), lead monoxide (PbO) and the tungsten carbide (WC) phases were considered. The exchange and correlation potential was treated by the generalized-gradient approximation using the Perde–Burke–Ernzerhof parameterization. The thermodynamic properties such as variation of the bulk modulus, lattice constant, heat capacity, thermal expansion and Debye temperature versus pressures and temperatures are investigated. The band structure results show the metallic character of the PtC compound in all the considered phases and the present study also shows that the PtC compound crystallizes in the ZB phase at ambient conditions. The theoretical transition pressures from the ZB to RS for the NiAs, PbO and CsCl transformations were also computed.

KEYWORDS:

• Phase transitions
• PtC
• elastic constants
• FP-LAPW
• mBJ potential
• phonon dispersions

PACS:

• 71.15.Mb
• 71.20.-b
• 61.50.Ks
• 62.50.-p
• 62.20.de

Acknowledgments

This work has been carried out in the Computational Physics Laboratory, Physics Department, An-Najah University. The authors (Khenata and Bin-Omran) extend their sincere appreciations to the Deanship of Scientific Research at King Saud University for its funding this Prolific Research Group (PRG-1437-39).

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Deanship of Scientific Research at King Saud University [grant number PRG-1437-39].