Theoretical calculations of valence states in Fe-Mo compounds

21st Latin American Symposium on Solid State Physics

Estrada, F.^1,2 ; Noverola, H.^3 ; Suárez, J.R.^4 ; Navarro, O.^1 ; Avignon, M.^5

Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, 04510 México, DF, Mexico^1

Centro de Investigación en Materiales Avanzados, Complejo Industrial Chihuahua, S. C. Miguel de Cervantes 120, Chih., 31109 Chihuahua, Mexico^2

División Académica de Ingeniería y Arquitectura, Universidad Juárez Autónoma de Tabasco, Cunduacán-Jalpa de Méndez, Col. La Esmeralda, Cunduacán, 86690 Tabasco, Mexico^3

Unidad Académica de Física, Universidad Autónoma de Zacatecas, Calzada Solidaridad esq. Paseo, La Bufa s/n, 98060 Zacatecas, Mexico^4

Institut Néel, CNRS, Université Joseph Fourier, BP 166, 38042 Grenoble Cedex 9, France^5

关键词: Correlated electrons;    Double exchange;    Double perovskites;    Electronic parameters;    Perturbation expansions;    Renormalization;    Spintronic applications;    Theoretical calculations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/480/1/012006/pdf
DOI  :  10.1088/1742-6596/480/1/012006

来源: IOP

【 摘 要 】

The half-metallic ferromagnetic double perovskite compound Sr2FeMoO6is considered as an important material for spintronic applications. It appears to be fundamental to understand the role of electronic parameters controlling the half-metallic ground state. Fe-Mo double perovskites usually present some degree of Fe/Mo disorder which generally increases with doping. In this work, we study the valence states of Fe-Mo cations in the off-stoichiometric system Sr2Fe1+xMo1-xO6(-1 ≤ x ≤ 1/3) with disorder. Our results for Fe and Mo valence states are obtained using the Green functions and the renormalization perturbation expansion method. The model is based on a correlated electron picture with localized Fe-spins and conduction Mo-electrons interacting with the local spins via a double-exchange-type mechanism.