DFT+U study of different magnetic configurations for the GdB1-x FexO3 (B = Co, Ru and x = 0.0, 0.5 and 1.0) type perovskite compounds, an overview for their structural, electronic and magnetic properties
Por:
Pilo J., Romero M., Arévalo-López E.P., Antonio J.E., Muñoz H., Vargas-Bustamante J., Benítez-Flores E., Escamilla R.
Publicada:
1 ene 2025
Resumen:
In this study, we investigated the structural, electronic properties, and different magnetic configurations of perovskite systems GdB1-xFexO3 (B = Co, and Ru) with x = 0.0, 0.5, and 1.0. Using density functional theory (DFT), with a) Hubbard U correction (DFT+U), and independently with b) spin-orbit coupling. Results using DFT+U show that the GdCoO3 (GCO) and GdFeO3 (GFO) systems with orthorhombic Pbnm structure exhibit an antiferromagnetic G-type (AFM-G) ground state, with a band gap of 0.908 eV and 0.552 eV, respectively. For GdRuO3 (GRO), with orthorhombic Pnma structure, and GdRu0.5Fe0.5O3 (GRFO), with monoclinic P21/n structure, the ground state is an antiferromagnetic C-type (AFM-C) configuration, with a band gap of 0.942 eV and 0.489 eV, respectively. The GdCo0.5Fe0.5O3 (GCFO) with monoclinic P21/n structure, the ferrimagnetic (FIM) configuration is most stable with a spin-up band gap of 1.647 eV. On the other hand, using LSDA+SOC, the results show that the lowest magnetic configuration for GRO, GRFO, and GFO systems show contributions in-plane for the calculated magnetic moments; all systems exhibit metallic behavior, except for GFO, which shows semiconductor behavior with a direct band gap of 0.099 eV. © 2025
Filiaciones:
Pilo J.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Romero M.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Arévalo-López E.P.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Antonio J.E.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Muñoz H.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, D. F., México, 04510, Mexico
Vargas-Bustamante J.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Benítez-Flores E.:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-399, D.F., México, 04510, Mexico
Escamilla R.:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, D. F., México, 04510, Mexico
|