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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/4023
Title: Magnetic and electronic properties of double perovskites and estimation of their Curie temperatures by ab initio calculations
Authors: Mandal, Tapas Kumar
Felser C.
Greenblatt M.
KüblerJ.
Published in: Physical Review B - Condensed Matter and Materials Physics
Abstract: First-principles electronic structure calculations have been carried out on ordered double perovskites Sr2 B′ B″ O6 (for B′ =Cr or Fe and B″ 4d and 5d transition-metal elements) with increasing number of valence electrons at the B″ sites and on Ba2 MnReO6 as well as Ba2 FeMoO6. The Curie temperatures are estimated ab initio from the electronic structures obtained with the local spin-density functional approximation, full-potential generalized gradient approximation and/or the LDA+U method (LDA, local density approximation; U, Hubbard parameter). Frozen spin spirals are used to model the excited states needed to evaluate the spherical approximation for the Curie temperatures. In cases where the induced moments on the oxygen were found to be large, the determination of the Curie temperature is improved by additional exchange functions between the oxygen atoms and between oxygen and B′ and B″ atoms. Pronounced systematics can be found among the experimental and/or calculated Curie temperatures and the total valence electrons of the transition-metal elements. © 2008 The American Physical Society.
Citation: Physical Review B - Condensed Matter and Materials Physics (2008), 78(13): -
URI: https://doi.org/10.1103/PhysRevB.78.134431
http://repository.iitr.ac.in/handle/123456789/4023
Issue Date: 2008
ISSN: 10980121
Author Scopus IDs: 57200780613
7004333079
7102535684
35578619600
Author Affiliations: Mandal, T.K., Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854, United States
Felser, C., Institut für Anorganische und Analytische Chemie, Johannes Gutenberg-Universität, D-55128 Mainz, Germany
Greenblatt, M., Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854, United States
Kübler, J., Institut für Festkörperphysik, Technische Universität Darmstadt, D-64289 Darmstadt, Germany
Corresponding Author: Mandal, T. K.; Department of Chemistry and Chemical Biology, Rutgers, the State University of New Jersey, 610 Taylor Road, Piscataway, NJ 08854, United States
Appears in Collections:Journal Publications [CY]

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