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Main Author:	C. M. Bonilla
Format:	Artículo científico
Language:	en
Published:	Sociedade Brasileira de Física 2006
Subjects:	Física, Astronomía y Matemáticas Half metallic Complex Perovskite Electronic structure
Online Access:	https://www.redalyc.org/articulo.oa?id=46436580
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Ab Initio Study of Half-Metallic Feature and Electronic Structure of A2FeMoO6 (A=Ba,Ca) Magnetic System C. M. Bonilla J. Arbey Rodríguez Martínez D. A. Landínez Téllez J. Roa-Rojas Física, Astronomía y Matemáticas Half metallic Complex Perovskite Electronic structure We report several ab initio calculations performed over the A2FeMoO6 (A=Ba, Ca) double perovskite. Resultsshow that it is an insulator for the spin up orientation and conductor for the other one. We investigate theelectronic structure of A2FeMoO6 by means calculations of density of states for both spin orientations, basedon the Density Functional Theory and the Linearized Augmented Plane Waves method. For the exchange correlationpotential we chose the Generalized Gradient Approximation since this potential consider the differencebetween the electronic densities for the two distinct spin orientations from the beginning. The density of statesis calculated by the histogram method and the position of the Fermi level is found by integrating over the densityof states for both spin orientations. With the calculated densities of states, the half metallic properties ofthese compounds can be observed with the position of the Fermi level. Our results are in agreement of theSarmas methodology, who considers a new mechanism for the magnetic interactions responsible for the magnetismon the A2FeMoO6 family. We also calculate the cell dimensions that minimize the total energy for eachconfiguration using the Murnaghan equation state. 2006 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46436580 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.3B Vol.36

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