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Title: On the bonding nature of electron states for the Fe-Mo double perovskite

The electronic transport as well as the effect of an external magnetic field has been investigated on manganese-based materials, spinels and perovskites. Potential applications of double perovskites go from magnetic sensors to electrodes in solid-oxide fuel cells; besides the practical interests, it is known that small changes in composition modify radically the physical properties of double perovskites. We have studied the Sr{sub 2}FeMoO{sub 6} double perovskite compound (SFMO) using first-principles density functional theory. The calculations were done within the generalized gradient approximation (GGA) scheme with the Perdew-Burke-Ernzerhof (PBE) functional. We have made a detailed analysis of each electronic state and the charge density maps around the Fermi level. For the electronic properties of SFMO it was used a primitive cell, for which we found the characteristic half-metallic behavior density of states composed by e{sub g} and t{sub 2g} electrons from Fe and Mo atoms. Those peaks were tagged as bonding or antibonding around the Fermi level at both, valence and conduction bands.
Authors:
;  [1] ;  [2] ;  [3]
  1. ESIME-Culhuacán, Instituto Politécnico Nacional, Av. Santa Ana 1000, C.P. 04430, México, D.F. (Mexico)
  2. Programa de Investigación en Ingeniería Molecular, Instituto Mexicano del Petróleo, Eje Central Lázaro Cárdenas Norte 152, C.P. 07730, México, D.F. (Mexico)
  3. Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, A.P. 70-360, 04510, México, D.F. (Mexico)
Publication Date:
OSTI Identifier:
22280302
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1598; Journal Issue: 1; Conference: LDSD 2011: 7. international conference on low dimensional structures and devices, Telchac (Mexico), 22-27 May 2011; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; CHARGE DENSITY; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONS; FERMI LEVEL; IRON COMPOUNDS; MAGNETIC FIELDS; MOLYBDATES; PEROVSKITE; SOLID OXIDE FUEL CELLS; SPINELS; STRONTIUM COMPOUNDS; VALENCE