First principles calculations of solute-hole interactions in the high Tc oxyfluoride superconductor Sr2CuO2F2

William Carlysle Mackrodt; HJ Gotsis; NL Allan

First principles calculations of solute-hole interactions in the high T_c oxyfluoride superconductor Sr₂CuO₂F₂

William Carlysle Mackrodt, HJ Gotsis, NL Allan

School of Chemistry

Research output: Other contribution

Abstract

First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La2CuO4) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predicted to be a highly ionic antiferromagnetic charge transfer insulator with 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 concentrations of 0.5 per formula unit.

Original language	English
Volume	101
Publication status	Published - Sept 1997

Keywords

Hartree-Fock
defects
magnetism
quantum mechanics
superconductivity
STRONTIUM
NIO

Cite this

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title = "First principles calculations of solute-hole interactions in the high Tc oxyfluoride superconductor Sr2CuO2F2",

abstract = "First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La2CuO4) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predicted to be a highly ionic antiferromagnetic charge transfer insulator with 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 concentrations of 0.5 per formula unit.",

keywords = "Hartree-Fock, defects, magnetism, quantum mechanics, superconductivity, STRONTIUM, NIO",

author = "Mackrodt, \{William Carlysle\} and HJ Gotsis and NL Allan",

note = "Ber Bunsenges Phys Chem",

year = "1997",

month = sep,

language = "English",

volume = "101",

type = "Other",

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TY - GEN

T1 - First principles calculations of solute-hole interactions in the high Tc oxyfluoride superconductor Sr2CuO2F2

AU - Mackrodt, William Carlysle

AU - Gotsis, HJ

AU - Allan, NL

N1 - Ber Bunsenges Phys Chem

PY - 1997/9

Y1 - 1997/9

N2 - First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La2CuO4) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predicted to be a highly ionic antiferromagnetic charge transfer insulator with 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 concentrations of 0.5 per formula unit.

AB - First principles periodic Hartree-Fock calculations are reported of the electronic and magnetic structures and hole states in the T (La2CuO4) phases of Sr2CuO2F2, Sr2CuO2F2.5 and NaSrCuO2F2. Sr2CuO2F2 is predicted to be a highly ionic antiferromagnetic charge transfer insulator with 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 concentrations of 0.5 per formula unit.

KW - Hartree-Fock

KW - defects

KW - magnetism

KW - quantum mechanics

KW - superconductivity

KW - STRONTIUM

KW - NIO

M3 - Other contribution

VL - 101

ER -

First principles calculations of solute-hole interactions in the high Tc oxyfluoride superconductor Sr2CuO2F2

Abstract

Keywords

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Cite this

First principles calculations of solute-hole interactions in the high T_c oxyfluoride superconductor Sr₂CuO₂F₂