FIRST PRINCIPLES CALCULATIONS OF SOLUTE-HOLE INTERACTIONS IN THE HIGHT-C OXYFLUORIDE SUPERCONDUCTOR SR2CUO2F2

Authors
MACKRODT WC GOTSIS HJ ALLAN NL
Citation
Wc. Mackrodt et al., FIRST PRINCIPLES CALCULATIONS OF SOLUTE-HOLE INTERACTIONS IN THE HIGHT-C OXYFLUORIDE SUPERCONDUCTOR SR2CUO2F2, Berichte der Bunsengesellschaft fur Physikalische Chemie, 101(9), 1997, pp. 1242-1244
Citations number
12
Categorie Soggetti
Chemistry Physical
Journal title
Berichte der Bunsengesellschaft fur Physikalische Chemie
ISSN journal
00059021 → ACNP
Volume
101
Issue
9
Year of publication
1997
Pages
1242 - 1244
Database
ISI
SICI code
0005-9021(1997)101:9<1242:FPCOSI>2.0.ZU;2-G
Abstract
First principles periodic Hartree-Fock calculations are reported of th e electronic and magnetic structures and hole states in the T (La2CuO4 ) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predic ted to be a highly ionic antiferromagnetic charge transfer insulator w ith Cu in a d(9) ((d(x2-y2))(1)) configuration. Holes are predicted to be highly localised spin polarons which destroy the AF ordering at co ncentrations of 0.5 per formula unit.