Stabilization of the H-centers in MgF2 crystals. First-principles calculations

Offered the results of calculations for basic colour centers (also referred to as H-colour centers) in the bulk. This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into Crystal09 code. In order to understand the behaviour of the material with respect to irradiation and its optical properties, we analyzed the electronic structure, atomic geometry, charge density distribution. It is shown that the most energetically preferred orientation of the H center in MgF2 crystals is (110) direction.