On the geometric and magnetic properties of the monomer, dimer and trimer of NiFe₂O₄

Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela

Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi

Article type: Research Article

Authors: Burgos, José^a | Seijas, Luis^a | Contreras, Pedro^{b; c} | Almeida, Rafael^{a; *}

Affiliations: [a] Grupo de Procesos Dinámicos en Química, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela | [b] Centro de Física Fundamental, Universidad de Los Andes, Mérida, Venezuela | [c] Departamento de Ciencias Básicas, Facultad de Ingeniería, Universidad Autónoma del Caribe, Barranquilla, Colombia

Correspondence: [*] Corresponding author: Rafael Almeida, Departamento de Química, Facultad de Ciencias, Universidad de Los Andes, Mérida, Venezuela. E-mail:[email protected]

Abstract: In this work, by employing Density Functional Theory, we compute and discuss some geometric and magnetic properties of the monomer, dimer and trimer of NiFe2O4. The calculations are performed at the UDFT/ B3LYP level of calculation, by employing the LANL2DZ effective pseudo potential. The results of the Mulliken spin densities and the spin polarization will be presented. Finally the outcome of the system density of states is considered.

Keywords: Magnetic properties, DFT, DOS, ferrite, conglomerates, spin density.

DOI: 10.3233/JCM-160657

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 19-28, 2017