Density Functional Theory for the study of the physical properties of Fe3O4 and CoFe2O4

C.A. PORTILLA LIBERATO; A.V. GIL REBAZA; S.R. JAUREGUI-ROSAS

Rosario

Congreso; IX Reunión Nacional de Sólidos - SOLIDOS 2023; 2023

DFT calculation were performed via Quantum ESPRESSO using the GGA+U method based on Perdew-Burke-Ernzerhof (PBE) approximation and using ultrasoft pseudopotentials (RRKJ) obtained from the Standard Solid-State Pseudopotentials (SSSP) library. During the crystal structure optimization process, Marzari-Vanderbilt cold smearing was applied. Brillouin zone integration was carried out utilizing Monkhorst-Pack grids employing a relaxation of bulk structures with a 3×3×3 mesh, and a cutoff energy of 400 eV. Finally, the U parameter was systematically adjusted between 0 eV to 5 eV, to identify its optimal value and investigate the resulting alterations in the electronic structure of both materials.