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

doi:10.1088/1674-1056/20/4/047101

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-X$\alpha$) 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.

Keywords: electronic structures F-type colour centre DV-X$\alpha$ (numerically discrete variational method) BaMgF₄ crystal

Received: 08 August 2010
Revised: 04 December 2010
Accepted manuscript online:

PACS:	71.15.-m	(Methods of electronic structure calculations)
	76.30.Mi	(Color centers and other defects)

Fund: Project supported by the Foundation of Shanghai Municipal Education Committee, China (Grant No. 09YZ210) and the Shanghai Leading Academic Discipline Project (Grant No. S30502).

Cite this article:

Kang Ling-Ling(康玲玲), Liu Ting-Yu(刘廷禹), Zhang Qi-Ren(张启仁), Xu Ling-Zhi(徐灵芝), and Zhang Fei-Wu(张飞武) Study of electronic structures and absorption bands of BaMgF₄ crystal with F colour centre 2011 Chin. Phys. B 20 047101

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

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