Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre

Kang, Ling-Ling and Liu, Ting-Yu and Zhang, Qi-Rren and Xu, Ling-Zhi and Zhang, Fei-Wu. 2011. Study of electronic structures and absorption bands of BaMgF4 crystal with F colour centre. Chinese Physics. B 20 (4).

Source Title

Chinese Physics B

DOI

10.1088/1674-1056/20/4/047101

ISSN

16741056

School

Nanochemistry Research Institute (Research Institute)

Remarks

This is an author-created, un-copyedited version of an article accepted for publication in Chinese Physics B. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The definitive publisher-authenticated version is available online at http://dx.doi.org/10.1088/16741056/20/4/047101

URI

http://hdl.handle.net/20.500.11937/3261

Collection

Curtin Research Publications

Abstract

The electronic structures of BaMgF4 crystals containing an F colour centre are studied within the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational (DV-Xa) method. It is concluded from the calculated results that the energy levels of the F colour centre are located in the forbidden band. The optical transition energy from the ground state to the excited state for the F colour centre is about 5.12 eV, which corresponds to the 242-nm absorption band. These calculated results can explain the origin of the absorption bands.