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

• Grant number: 21/13441-1
• Support Opportunities: Scholarships abroad - Research Internship - Doctorate
• Start date: April 11, 2022
• End date: April 05, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Luiz Tadeu Fernandes Eleno
• Grantee: Pedro Nunes Ferreira
• Supervisor: Wolfgang Von der Linden
• Host Institution: Escola de Engenharia de Lorena (EEL). Universidade de São Paulo (USP). Lorena , SP, Brazil
• Institution abroad: 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. (AU)

Scientific publications

(5)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

DA SILVA, ANTONIO AUGUSTO ARAUJO PINTO; FERREIRA, PEDRO PIRES; DORINI, THIAGO TREVIZAM; COELHO, GILBERTO CARVALHO; NUNES, CARLOS ANGELO; ELENO, LUIZ TADEU FERNANDES. Thermodynamic assessment of the Ta-Ge system supported by ab initio calculations. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, v. 84, p. 7-pg., 2024-02-28. (20/08258-0, 21/13441-1)

FERREIRA, P. N.; LUCREZI, R.; GUILHON, I.; MARQUES, M.; TELES, L. K.; HEIL, C.; ELENO, L. T. F.. Ab initio modeling of superconducting alloys. MATERIALS TODAY PHYSICS, v. 48, p. 16-pg., 2024-09-10. (20/08258-0, 21/13441-1)

FERREIRA, PEDRO P.; CONWAY, LEWIS J.; CUCCIARI, ALESSIO; DI CATALDO, SIMONE; GIANNESSI, FEDERICO; KOGLER, EVA; ELENO, LUIZ T. F.; PICKARD, CHRIS J.; HEIL, CHRISTOPH; BOERI, LILIA. Search for ambient superconductivity in the Lu-N-H system. NATURE COMMUNICATIONS, v. 14, n. 1, p. 10-pg., 2023-09-04. (20/08258-0, 21/13441-1)

LUCREZI, ROMAN; FERREIRA, PEDRO P.; AICHHORN, MARKUS; HEIL, CHRISTOPH. Temperature and quantum anharmonic lattice effects on stability and superconductivity in lutetium trihydride. NATURE COMMUNICATIONS, v. 15, n. 1, p. 7-pg., 2024-01-10. (20/08258-0, 21/13441-1)

PANDA, K.; BHATTACHARYYA, A.; FERREIRA, P. N.; MONDAL, RAJIB; THAMIZHAVEL, A.; ADROJA, D. T.; HEIL, C.; ELENO, L. T. F.; HILLIER, A. D.. Probing the superconducting gap structure of ScRuSi via μSR and first-principles calculations. PHYSICAL REVIEW B, v. 109, n. 22, p. 10-pg., 2024-06-25. (20/08258-0, 21/13441-1)