skip to main content

Title: Effect of isovalent non-magnetic Fe-site doping on the electronic structure and spontaneous polarization of BiFeO{sub 3}

We report the results of our first-principles calculations on the effect of isovalent, non-magnetic, Al{sup 3+} ion doping on the electronic structure and spontaneous polarization of multiferroic BiFeO{sub 3}. Our calculations reveal that Al{sup 3+} doping in BiFeO{sub 3} results in the reduction of Fe–O–Fe bond angle, leading to the weakening of antiferromagnetic superexchange interaction, further substantiated by the reduction of exchange interaction constant with increasing doping level. Lowering of well-depth is suggestive of reduced switching potential and improved P-E loop with lowered coercivity. Chemical bonding analysis by electron localization function shows that cation–oxygen bonding is of mixed ionic–covalent character, with marginal increase in the covalent character with increasing doping concentration. Large spontaneous polarization of undoped BiFeO{sub 3} is retained with lower doping level (6.25%), while for higher doping content (31.25%), the spontaneous polarization is reduced, primarily due to larger c/a ratio at higher doping level.
Authors:
;  [1] ;  [2] ;  [3]
  1. Department of Physics, Indian Institute of Technology Kanpur, Kanpur 208016 (India)
  2. School of Minerals, Metallurgical and Materials Engineering, Indian Institute of Technology Bhubaneswar, Bhubaneswar 751007 (India)
  3. Department of Material Science and Engineering, Indian Institute of Technology Kanpur, Kanpur 208016 (India)
Publication Date:
OSTI Identifier:
22410181
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 117; Journal Issue: 18; Other Information: (c) 2015 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; ALUMINIUM IONS; ANTIFERROMAGNETISM; BISMUTH COMPOUNDS; BOND ANGLE; CATIONS; CHEMICAL BONDS; COERCIVE FORCE; CONCENTRATION RATIO; COVALENCE; ELECTRONIC STRUCTURE; ELECTRONS; EXCHANGE INTERACTIONS; FERRITES; POLARIZATION