The electronic structure of SrCuO2 in orthorhombic phase
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The band structure for one-lag ladder compound SrCuO2 has been studied by the local spin density approximation (LSDA) and with Coulomb correlations effects included (LDA+U method). The solution with an extremely small band gap and with a negligible magnetic moment on Cu sites is obtained in the framework of the LSDA method. On the other hand, the LDA+U method has produced the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 mu(B).
Кључне речи:electronic structure / Coulomb correlations
Извор:Solid State Phenomena, 1998, 61-2, 147-150
ISSN: 1012-0394 (print)