Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

A.B. van Oosten; R. Broer; WC Nieuwpoort

doi:10.1016/0009-2614(96)00498-8

Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

A.B. van Oosten, R. Broer, WC Nieuwpoort

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Abstract

We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11](18-), [Cu2O9](14-), [Cu2O7](10-) and [Cu2O7Cl4](14-) clusters in a model charge embedding. The (MC)SCF tripler and singlet ground states are well characterized by Cu2+ (d(x2-y2)) and O2-. The antiferromagnetic exchange is strongly enhanced by admiring relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wavefunction. Close agreement with experiment is obtained.

Original language	English
Pages (from-to)	207 - 212
Number of pages	6
Journal	Chemical Physics Letters
Volume	257
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(96)00498-8
Publication status	Published - 19-Jul-1996

Keywords

SPIN FLUCTUATIONS
LA2CUO4
SUPERCONDUCTIVITY
SR2CUO2CL2
CU
ANTIFERROMAGNETISM
SCATTERING
DYNAMICS
CLUSTER
ND2CUO4

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@article{90bc85682c0941b88c506ea3ab6712f4,

title = "Heisenberg exchange enhancement by orbital relaxation in cuprate compounds",

abstract = "We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11](18-), [Cu2O9](14-), [Cu2O7](10-) and [Cu2O7Cl4](14-) clusters in a model charge embedding. The (MC)SCF tripler and singlet ground states are well characterized by Cu2+ (d(x2-y2)) and O2-. The antiferromagnetic exchange is strongly enhanced by admiring relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wavefunction. Close agreement with experiment is obtained.",

keywords = "SPIN FLUCTUATIONS, LA2CUO4, SUPERCONDUCTIVITY, SR2CUO2CL2, CU, ANTIFERROMAGNETISM, SCATTERING, DYNAMICS, CLUSTER, ND2CUO4",

author = "{van Oosten}, A.B. and R. Broer and WC Nieuwpoort",

year = "1996",

month = jul,

day = "19",

doi = "10.1016/0009-2614(96)00498-8",

language = "English",

volume = "257",

pages = "207 -- 212",

journal = "Chemical Physics Letters",

issn = "1873-4448",

publisher = "ELSEVIER SCIENCE BV",

number = "1-2",

}

TY - JOUR

T1 - Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

AU - van Oosten, A.B.

AU - Broer, R.

AU - Nieuwpoort, WC

PY - 1996/7/19

Y1 - 1996/7/19

N2 - We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11](18-), [Cu2O9](14-), [Cu2O7](10-) and [Cu2O7Cl4](14-) clusters in a model charge embedding. The (MC)SCF tripler and singlet ground states are well characterized by Cu2+ (d(x2-y2)) and O2-. The antiferromagnetic exchange is strongly enhanced by admiring relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wavefunction. Close agreement with experiment is obtained.

AB - We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11](18-), [Cu2O9](14-), [Cu2O7](10-) and [Cu2O7Cl4](14-) clusters in a model charge embedding. The (MC)SCF tripler and singlet ground states are well characterized by Cu2+ (d(x2-y2)) and O2-. The antiferromagnetic exchange is strongly enhanced by admiring relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wavefunction. Close agreement with experiment is obtained.

KW - SPIN FLUCTUATIONS

KW - LA2CUO4

KW - SUPERCONDUCTIVITY

KW - SR2CUO2CL2

KW - CU

KW - ANTIFERROMAGNETISM

KW - SCATTERING

KW - DYNAMICS

KW - CLUSTER

KW - ND2CUO4

U2 - 10.1016/0009-2614(96)00498-8

DO - 10.1016/0009-2614(96)00498-8

M3 - Article

SN - 1873-4448

VL - 257

SP - 207

EP - 212

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Heisenberg exchange enhancement by orbital relaxation in cuprate compounds

Abstract

Keywords

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