Quantum-chemical estimations of Fe-Co-Si-B metallic glasses

On the basis of the ab initio calculations of the electronic structure of metallic glasses, we have carried out the calculations of nonlinear optical susceptibilities in the Fe-Co-Si-B metallic glasses. It was revealed that the main contribution to the observed nonlinear optical susceptibilities give 3dCo, 3dFe and 3pSi, 2pB terms. A good agreement was found between the theoretical and experimental data. A very important contribution of electron-phonon interaction was revealed.