Ab initio evolutionary crystal structure prediction of transition metal tellurides under pressure

Abstract

In the present project we propose a research internship abroad at the Institute of Theoretical and Computational Physics at the Graz University of Technology with Prof. Dr. Wolfgang von der Linden and Dr. Christoph Heil, who are world-recognized leaders in our research area. Ab-initio calculations will be performed for the discovery of thermodynamically and dynamically high-pressure stable phases present in the Zr--Te and Ni--Te binary systems using an evolutionary crystal structure prediction method. The electronic, vibrational and superconducting properties of all predicted phases will be calculated within the fully anisotropic Midgal-Eliashberg theory using maximally localized Wannier functions and density functional pertubation theory. The internship abroad will greatly enhance my PhD work on transition metals dichalcogenides, presently being developed in our country, besides paving a collaboration bridge between the two research groups.