Local electronic structure and magnetism of 3 d transition-metal impurities (Cr, Mn, Fe, Co, and Ni) in La sub 2 minus x Sr sub x CuO sub 4 (US)

Journal Article · Thu Aug 01 00:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.44.2289· OSTI ID:5280332

Chen, H; Callaway, J ^[1]

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1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana (USA)

Local-density-functional calculations have been performed to study the electronic structure and magnetism of 3d transition-metal ions (Cr, Mn, Fe, Co, and Ni) substituting for the Cu ion in La{sub 2{minus}{ital x}}Sr{sub {ital x}}CuO{sub 4}. These systems are simulated by small clusters which are surrounded by over 5000 point charges. It is found that all the substituting ions possess local magnetic moments. Through a systematic comparison we find that the Cu-O system has the smallest {ital p}-{ital d} separation and the largest {ital p}-{ital d} hybridization. The Cu-O system has the smallest local magnetic moment, which can be reduced to zero by hole doping. We also find that removing an electron from these systems further increases the {ital p}-{ital d} hybridization. The crystal-field splittings of these transition-metal oxide systems are found to remain nearly constant at about 0.1 Ry, while the Jahn-Teller splittings vary considerably, depending on the manner in which single-particle levels are filled. Hyperfine fields have been calculated for the Fe ion at both trivalent and divalent states. These calculations are compared with available experimental measurements.

• OSTI ID: 5280332
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 44:5; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COPPER OXIDES
ELECTRONIC STRUCTURE
IMPURITIES
LANTHANUM OXIDES
STRONTIUM OXIDES
CHROMIUM ADDITIONS
COBALT ADDITIONS
CRYSTAL FIELD
HYPERFINE STRUCTURE
IRON ADDITIONS
MAGNETIC PROPERTIES
MANGANESE ADDITIONS
NICKEL ADDITIONS
QUATERNARY COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALLOYS
AMINES
AMMONIUM COMPOUNDS
CHALCOGENIDES
CHROMIUM ALLOYS
COBALT ALLOYS
COPPER COMPOUNDS
IRON ALLOYS
LANTHANUM COMPOUNDS
MANGANESE ALLOYS
NICKEL ALLOYS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RARE EARTH COMPOUNDS
STRONTIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies