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Wiebe Geertsma and D. Khomskii- Superexchange and lattice distortions in the spin–Peierls system CuGeO3

Wiebe Geertsma and D. Khomskii- Superexchange and lattice distortions in the spin–Peierls system CuGeO3

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Superexchange and lattice distortions in the spin–Peierlssystem CuGeO
3
.
Wiebe Geertsma
1
,
2)
and D. Khomskii
2)
,1) UFES-CCE/Depto de Fisica,Fernando Ferrari s/n, Campus Goiabeiras,29060–900 VITORIA–ES (Brasil);2) Solid State Physics Laboratory,Nijenborgh 4,9747–AG GRONINGEN(The Netherlands).September 1, 2006
Abstract
We present a study of the nearest–neighbor (nn) and next–nearest–neighbor (nnn)exchange constants between magnetic Cu centers of the spin–Peierls material CuGeO
3
.The dependence of these constants on the lattice parameters (modified e.g. by varia-tion of temperature, pressure or doping) is calculated. Based on the observation thatthe bond angles are more susceptible than the bond lengths we propose the so–called
accordion 
” model for the description of the properties of CuGeO
3
. We show that the
nn
exchange constant in the CuO
2
ribbon is very sensitive to the presence and positionof the side group Ge with respect to this ribbon. The angle between the two basicunits the CuO
2
ribbon and the GeO
3
zig–zag chain is, besides the Cu-O-Cu angle inthe ribbon, one of the principal lattice parameters determining the
nn
exchange inthe
c
direction. The microscopic calculations of different exchange constants and theirdependence on the lattice parameters are carried out using different schemes (pertur-bation theory; exact diagonalization of Cu
2
O
2
clusters; band approach). The resultscompare favorable with experiment. The influence of Si doping is also calculated, and
1
 
the reasons of why it is so efficient in suppressing the spin–Peierls phase are discussed.Thus the consistent microscopic picture of the properties of CuGeO
3
emerges.
PACS: 75.10, 75.30E, 75.30H.(Submit to Phys. Rev. B )Keywords:theory, exchange, magnetism, semiconductors, spin-Peierls Transition, linearchain.Short title: spin–Peierls transition in CuGeO
3
.2
 
1 INTRODUCTION
The compound CuGeO
3
shows a spin–Peierls (SP) transition at 14 K: in each Cu chainthe Cu cations dimerize and the spins form singlets. In this paper we study the exchangeconstants as a function of variations in the lattice parameters in the uniform spin phaseas well as the SP phase. Changes in the lattice parameters can also be caused by applyingpressure, or doping.The plan of this paper is as follows. In the next subsections of this introductionwe discuss the relevant structural, magnetic and magnetoelastic data. We finish thisintroduction with a general qualitative discussion of the theory of superexchange appliedto this specific compound.In the following sections we give a detailed account of the calculation of the exchangeconstants. First, in section2we give details of a fourth–order perturbation theory ap-proach. We show that the usually neglected side groups (in the case of CuGeO
3
this is Ge)have in this particular case a large influence on the sign and magnitude of the nearest–neighbor (
nn
) exchange interaction. The influence of this Ge side group is studied.Using perturbation theory we calculate the
nn
(sections2.1and2.2) and next–nearest– neighbor (
nnn
) exchange (section2.3) constants in the
c
(chain) direction as well as in the
a
and
b
direction. The values of the exchange constants thus obtained are quite reasonable,but their dependence on the lattice parameters strongly deviates from the experimentalresults. Therefore, in section3we use a different method, calculating the states of a Cu
2
O
2
plaquette exact. This method gives quite satisfactory results for the lattice parameter (e.g.pressure and temperature) dependence of these exchange constants.In order to account for multiple spin transfer paths we also performed a calculationusing a band model for the anion states. The results reported in section4of the lattercompare well with those obtained from the exact diagonalization of the Cu
2
O
2
plaquettein section3. Finally, in section6we give a discussion of the results; the conclusions and summary can be found in the final section7.3

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