Abstract
Abstract The electronic structure of CuGeO 3 in the spin-Peierls (SP) phase with the space group of Bbcm is calculated for the first time within the local-density approximation (LDA) and the LDA + U scheme where the local 3d–3d Coulomb interaction U is introduced on the Cu sites. Although the insulating antiferromagnetic solution is obtained in the LDA, the obtained bandgap of 0.19 eV and a magnetic moment of 0.39 μ B / Cu are much smaller than the experimental bandgap of 3.7 eV and the magnetic moment of 0.7 μ B / Cu , respectively. With the value of U = 6.7 eV determined using an electron spectroscopy, the LDA + U calculation yields a charge-transfer bandgap of 1.63 eV and gives a magnetic moment of 0.72 μ B / Cu . The essential electronic and magnetic properties of CuGeO 3 in the SP phase can be described by means of the LDA + U scheme.
Published Version
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