Title
Role of the rare-earth doping on the multiferroic properties of BaTiO<inf>3</inf>: First-principles calculation
Date Issued
15 August 2021
Access level
open access
Resource Type
journal article
Author(s)
Universidade Federal de Uberlandia
Publisher(s)
Elsevier B.V.
Abstract
Ab-initio spin-polarized Density Functional Theory plusU is used to study the electronic and magnetic properties of tetragonal doped barium titanate (Ba1-xEuxO3) system for different Europium concentrations. The Projector Augmented Wave (PAW) method and a Perdew-Zunger (LSDA) approximation, which has been used for the exchange correlation energy, have been considered taking into account a supercell model. The spin polarization as well as the Hubbard's potential have been used for the correction of the electron-electron Coulomb interactions in the rare-earth ions partially filled f-orbitals. The electronic bands-structure reveals that the band-gap energy as well as the dielectric properties decreases with the increase of the doping concentration. The modern theory of polarization also shows that the spontaneous electric polarization increases with the increase of the Europium content, whereas the states-density reveals ferromagnetic characteristics (with non-zero total magnetization), without an applied magnetic field, for the Ba1-xEuxO3 system.
Volume
615
Language
English
OCDE Knowledge area
Química
Física de la materia condensada
Subjects
Scopus EID
2-s2.0-85105795097
Source
Physica B: Condensed Matter
ISSN of the container
09214526
Sponsor(s)
The authors acknowledge the financial support from CAPES (Finance Code 001), CNPq ( 303447/2019–2 ) and FAPEMIG ( PPM-00661-16 and APQ-02875-18 ) Brazilian agencies. Dr. Aslla-Quispe also thanks the CENAPAD-SP for computing calculation facilities.
Sources of information:
Directorio de Producción Científica
Scopus