화학공학소재연구정보센터
Current Applied Physics, Vol.9, No.4, 812-815, 2009
First-principles study on electronic states of SrWO4 crystals containing F-type color centers
The electronic structures of the SrWO4 crystals containing F-type color centers are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory using a numerically discrete variational (DV-X-alpha) method. The calculations indicate that either F of F+ center has donor energy level within the forbidden band. The electronic transition energies from the two donor levels to the bottom of the conduction band are 1.82 eV and 2.28 eV corresponding to the 685 nm and 545 nm absorption bands, respectively. It is, therefore, concluded that the 545-685 nm absorption bands are originated from the F and F+ center in SrWO4 crystal respectively. (c) 2008 Elsevier B.V. All rights reserved.