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Title: 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)

Abstract

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.

Authors:
;  [1]
  1. Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana (USA)
Publication Date:
OSTI Identifier:
5280332
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (United States)
Additional Journal Information:
Journal Volume: 44:5; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Chen, H, and Callaway, J. 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). United States: N. p., 1991. Web. doi:10.1103/PhysRevB.44.2289.
Chen, H, & Callaway, J. 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). United States. https://doi.org/10.1103/PhysRevB.44.2289
Chen, H, and Callaway, J. 1991. "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)". United States. https://doi.org/10.1103/PhysRevB.44.2289.
@article{osti_5280332,
title = {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)},
author = {Chen, H and Callaway, J},
abstractNote = {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.},
doi = {10.1103/PhysRevB.44.2289},
url = {https://www.osti.gov/biblio/5280332}, journal = {Physical Review, B: Condensed Matter; (United States)},
issn = {0163-1829},
number = ,
volume = 44:5,
place = {United States},
year = {Thu Aug 01 00:00:00 EDT 1991},
month = {Thu Aug 01 00:00:00 EDT 1991}
}