Theoretical investigation of the structural stabilities, elastic properties and band structure characteristics of platinum carbide
Publication Type
Original research
Authors

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.

Journal
Title
Phase Transitions A Multinational Journal
Publisher
TAYLOR & FRANCIS LTD
Publisher Country
United Kingdom
Indexing
Thomson Reuters
Impact Factor
1.06
Publication Type
Both (Printed and Online)
Volume
91
Year
2018
Pages
13