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)

Journal Article · Sat Jun 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4881459· OSTI ID:22304218

Mao, Hejie; Wei, Yingfen; Gui, Hong; Li, Xin; Zhao, Zhenjie; Xie, Wenhui ^[1]

---

1. Engineering Research Center for Nanophotonics and Advanced Instrument, Department of Physics, East China Normal University, Shanghai 200062 (China)

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.

• OSTI ID: 22304218
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

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