Crystal-field polarization and the insulating gap in FeO, CoO, NiO, and La sub 2 CuO sub 4 (US). [FeO; CoO; NiO; La d2CuO d ix]

Journal Article · Mon Jul 15 00:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.1364· OSTI ID:5391245

Norman, M R ^[1]

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1. Materials Science Division, Argonne National Laboratory, Argonne, IL (USA)

An orbital polarization correction to local spin density (LSD) theory is developed in a crystal field basis, and applied to FeO, CoO, NiO, and La{sub 2}CuO{sub 4}. The result is a substantial enhancement of the LSD band gap for NiO, and the creation of an insulating ground state for FeO, CoO, and La{sub 2}CuO{sub 4}.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 5391245
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 44:3; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COBALT OXIDES
ENERGY GAP
IRON OXIDES
LANTHANUM COMPOUNDS
NICKEL OXIDES
CRYSTAL FIELD
CUPRATES
DENSITY
ELECTRICAL INSULATORS
GROUND STATES
MAGNETIC PROPERTIES
POLARIZATION
SPIN
ANGULAR MOMENTUM
CHALCOGENIDES
COBALT COMPOUNDS
COPPER COMPOUNDS
ELECTRICAL EQUIPMENT
ENERGY LEVELS
EQUIPMENT
IRON COMPOUNDS
NICKEL COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PARTICLE PROPERTIES
PHYSICAL PROPERTIES
RARE EARTH COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360204* - Ceramics
Cermets
& Refractories- Physical Properties
656100 - Condensed Matter Physics- Superconductivity