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Title: First-principle investigations of K{sub 2}NiF{sub 4}-type double perovskite oxides La{sub 4}B′B″O{sub 8} (B′B″ = Fe, Co, Ni)

The K{sub 2}NiF{sub 4}-type structure La{sub 4}CoNiO{sub 8} (LCNO), La{sub 4}FeCoO{sub 8} (LFCO), and La{sub 4}FeNiO{sub 8} (LFNO) are studied by using the first-principle electronic structure calculations. Our results indicate that the ground state of LCNO is a ferrimagnetism (FiM) with a large energy gap about 1.9 eV, LFCO and LFNO are antiferromagnetism with energy gaps about 1.3 and 1.4 eV, respectively. Their orthorhombic distortions, out-of-plane elongation, and tilting of octahedron are discussed. It is indicated that LFCO and LFNO have stronger crystal distortion than LCNO. Our calculations indicate that the in-plane magnetic exchange interaction of LCNO is much stronger than LFCO and LFNO, thus LCNO should have much higher magnetic ordering temperature than LFCO and LFNO.
Authors:
; ; ; ; ;  [1]
  1. Engineering Research Center for Nanophotonics and Advanced Instrument, Department of Physics, East China Normal University, Shanghai 200062 (China)
Publication Date:
OSTI Identifier:
22304218
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 21; 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; ANTIFERROMAGNETISM; COBALT COMPOUNDS; COMPUTERIZED SIMULATION; CRYSTALS; ELECTRONIC STRUCTURE; ELONGATION; ENERGY GAP; EXCHANGE INTERACTIONS; FERRIMAGNETISM; GROUND STATES; IRON COMPOUNDS; LANTHANUM COMPOUNDS; MAGNETIZATION; NICKEL COMPOUNDS; ORTHORHOMBIC LATTICES; OXYGEN COMPOUNDS; PEROVSKITE