The Structural phase transformations of PtN compound with 1:1 stoichiometric ratio  of Pt:N  are investigated using the frame work of density functional theory (DFT).The full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient (GGA) , and the Engel-Vosko generalized gradient(EV-GGA)  approximations are used. A comparative study to experimental, and theoretical results, is provided on structural properties of Zinc-blende phase, Rock-salt, Cesium Chloride, Wurtzite, Nickel Arsenide, lead (ii) Oxide, and Tungsten Carbide phases. We confirmed that PtN compound is metallic by studying the band structure using a modified version of Becke and Johnson (mBJ) exchange potential. Our calculations revealed that PtN compound crystalized in Wurtzite phase, since it’s the ground state among the other six structures. The transition pressure from Wurtzite to Rock-salt, Nickel Arsenide, lead (ii) Oxide, and Cesium Chloride transformations are discussed too.

Conference Title

Report of attending Eighth International Petra School of Physics

Conference Country

Jordan

Conference Date

April 11, 2016 - April 14, 2016

Conference Sponsor

the university of jordan

Additional Info

Conference Website