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Volume 08 Innovative Energy & Research
ISSN: 2576-1463 Advanced Energy Materials 2019
July 11-12, 2019
July 11-12, 2019 | Zurich, Switzerland
21st International Conference on
Advanced Energy Materials and Research
DFT simulations applied to multiferroic materials
Sergio R de Lazaro1, Renan A P Ribeiro 1, Brazil Luis H S Lacerda1, Juan Andrés2 and Elson Longo2
1State University of Ponta Grossa, Brazil
2CDMF, Brazil
Now-a-days, superficial process is very important for chemical reactions, optical, electrical and magnetic
properties. Ab-initio simulations are very specific for molecular structure, electronic density, spin, charge and
others quantum information. Surface models have been developed to clarify and understand the electronic nature
and properties; the Density Functional Theory (DFT) is one of more applied quantum descriptions used in surface
science in molecular structure. Multiferroic materials have been researched because of its structure to represent a
material with two or more properties. One special case is the electro-magnetic coupling in R3 and R3c structures
as bulk superficial dimensions can contribute significantly to develop transdutors and spintronic devices. Our
experience in simulating multiferroic materials is presented in analysis of electronic structure directed to electronic
levels and spin location from magnetic cations. However, a particular phenomenon is described in literature as
the possibility to localize spin density in Ti atom became it a Ti3+ specie, which is very important to understand
the intermetallic connection in materials with two cations, more specifically one magnetic cation and other non-
magnetic cation. Such spin localization indicates band-gap reduction and spin channels from magnetic induction in
a non-magnetic cation.
Innov Ener Res 2019, Volume 08