Electronic structure and X-ray photoelectron spectra of TiC and ZrC: Cluster and band structure approaches |
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| Authors: | VA Gubanov AL Ivanovskii GP Shveikin J Weber |
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| Institution: | Institute of Chemistry, Ural Science Center, Academy of Science, Sverdlovsk, USSR;Department of Chemistry, University of Geneva, 1211, Geneva, Switzerland |
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| Abstract: | The electronic structure for titanium and zirconium monocarbides have been calculated with the SCF MS Xα-cluster method. The results are compared with the experimental X-ray photoelectron spectra and augmented plane wave (APW) calculations. |
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