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

Grant number: 21/13441-1
Support Opportunities:Scholarships abroad - Research Internship - Doctorate
Effective date (Start): April 11, 2022
Effective date (End): April 10, 2023
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Luiz Tadeu Fernandes Eleno
Grantee:Pedro Pires Ferreira
Supervisor: Wolfgang Von Der Linden
Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil
Research place: Graz University of Technology, Austria  
Associated to the scholarship:20/08258-0 - Ab initio study of superconducting and topological systems, BP.DR

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.

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