Abstract
Electronic states of metal (Ti, V, Cr) oxides were calculated by using the spin-polarized DV-Xa molecular orbital method. We adopted artificial model clusters, TiO 9−6 , VO 8−6 and CrO 7−6 . For the metal ion 3d1 configuration, we first calculated the usual case, where the lattice distortion is small. The metal 3d orbitals split into eg and t2g levels, and dXz, dyz and dxy orbitals are partially occupied. We second calculated the case with some possibility, where the metal-oxygen distance in the ab plane is elongated. The energy levels formed by metal 3d shift lower with increasing atomic number of metal atom. The main component of the highest occupied molecular orbital is dxy, and states formed by dxy are half-filled. The situation is rather similar to Cu oxides, though 0 2p hole is more important in the latter.
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© 1991 Springer-Verlag Tokyo
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Fukushima, K., Adachi, H. (1991). Electronic States of Metal (Ti,V,Cr) Oxides. In: Kajimura, K., Hayakawa, H. (eds) Advances in Superconductivity III. Springer, Tokyo. https://doi.org/10.1007/978-4-431-68141-0_11
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DOI: https://doi.org/10.1007/978-4-431-68141-0_11
Publisher Name: Springer, Tokyo
Print ISBN: 978-4-431-68143-4
Online ISBN: 978-4-431-68141-0
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