Pressure-induced magnetic, structural, and electronic phase transitions in LaFeO{sub 3}: A density functional theory (generalized gradient approximation) + U study

Journal Article · Mon Jul 14 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4887802· OSTI ID:22308724

Javaid, Saqib ^[1]

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1. EMMG, Physics Division, PINSTECH, P.O. Nilore, Islamabad (Pakistan)

We have investigated the behavior of orthoferrite LaFeO{sub 3} at ambient conditions and under pressure using DFT (generalized gradient approximation (GGA)) + U approach. Ground state electronic (band gap) and magnetic properties are considerably improved due to the Hubbard correction. Moreover, the experimentally observed pressure-driven phase transition, namely, the simultaneous occurrence of spin crossover, isostructural volume collapse, and drastic reduction in electrical resistance (electronic phase transition) is nicely described by GGA + U calculations. In particular, despite a sharp drop in resistance, a small band gap still remains in the low spin state indicating an insulator to semiconductor phase transition, in good agreement with the experiments but in contrast to GGA, which predicts metallic behavior in low spin state. We discuss the origin of variation in electronic structure of LaFeO{sub 3} in low spin state as obtained from GGA to GGA + U methods. These results emphasize the importance of correlation effects in describing the pressure-driven phase transition in LaFeO{sub 3} and other rare-earth orthoferrites.

• OSTI ID: 22308724
• Journal Information: Journal of Applied Physics, Vol. 116, Issue 2; 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
APPROXIMATIONS
COMPUTERIZED SIMULATION
CORRECTIONS
CORRELATIONS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
FERRITES
GROUND STATES
LANTHANUM COMPOUNDS
MAGNETIC PROPERTIES
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
RARE EARTHS
SEMICONDUCTOR MATERIALS
SPIN