First Principles Calculations of Solute‐Hole Interactions in the High T c Oxyfluoride Superconductor Sr 2 CuO 2 F 2
First principles periodic Hartree‐Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La 2 CuO 4 ) phases of Sr 2 CuO 2 F 2 , Sr 2 CuO 2 F 2.5 and NaSrCuO 2 F 2 . Sr 2 CuO 2 F 2 is predicted to be a highly ionic antiferromagnetic charge transfer insulat...
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| Veröffentlicht in: | Berichte der Bunsengesellschaft für Physikalische Chemie 1997-09, Vol.101 (9), p.1242-1244 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | First principles periodic Hartree‐Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La
2
CuO
4
) phases of Sr
2
CuO
2
F
2
, Sr
2
CuO
2
F
2.5
and NaSrCuO
2
F
2
. Sr
2
CuO
2
F
2
is predicted to be a highly ionic antiferromagnetic charge transfer insulator with Cu in a d
9
((d
x
2
–y
2
)
1
) configuration. Holes are predicted to be highly localised spin polarons which destroy the AF ordering at concentrations of 0.5 per formula unit. |
|---|---|
| ISSN: | 0005-9021 0005-9021 |
| DOI: | 10.1002/bbpc.199700033 |