Quantum chemical treatment of local electronic states in crystals. Titanium Carbide and Nitride |
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| Authors: | M V Ryzhkov A L Ivanovskii |
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| Institution: | (1) Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, Russia |
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| Abstract: | The electronic structure of the 63-and 219-atomic clusters in TiC and TiN is calculated by the DV cluster method. The new
possibilities for modeling the boundary conditions of the cluster in crystal are discussed. To calculate the effective charges
on atoms, a new procedure is applied whereby the electron density is integrated over the intemuclear space. |
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