LCAO-MO-MATRIX METHOD FOR MANY ELECTRON SYSTEMS AND THEIR APPLICATION TO DEFECTS IN IONIC CRYSTALS !Report as inadecuate




LCAO-MO-MATRIX METHOD FOR MANY ELECTRON SYSTEMS AND THEIR APPLICATION TO DEFECTS IN IONIC CRYSTALS ! - Download this document for free, or read online. Document in PDF available to download.



Abstract : A LCAO-MO-Matrix method is presented which allows a uniform treatment of a defect atom and its crystal environment. This method utilizes all the information offered by the Hartree-Fock solutions of the free ions forming the crystal. It has the character of an ab initio treatment not containing any fitting parameter. This method is applied to hydrogen centres in KCl. The results are briefly compared with the experimental data of EPR, optic, and radiation damage.





Author: L. Schwan

Source: https://hal.archives-ouvertes.fr/



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