Computer Simulation of the Electronic Structures and Absorption Spectra for a KMgF3 Crystal Containing a Potassium Vacancy  

作　　者：CHENG Fang LIU Ting-Yu ZHANG Qi-Ren QIAO Hai-Ling ZHOU Xiu-Wen 程芳;刘廷禹;张启仁;乔海玲;周秀文(College of Science,University of Shanghai for Science and Technology,Shanghai 200093)

机构地区：[1]College of Science,University of Shanghai for Science and Technology,Shanghai 200093

出　　处：《Chinese Physics Letters》2011年第3期159-162,共4页中国物理快报（英文版）

基　　金：Supported by the Foundation of Shanghai Municipal Education Committee under Grant No 09YZ210;the Shanghai Leading Academic Discipline Project(S30502).

摘　　要：CASTEP code,based on the density functional theory(DFT)Electronic structures and absorption spectra for a perfect KMgF_(3)crystal and a KMgF_(3)crystal containing a potassium vacancy V_(K)^(-)are optimized using the CASTEP density functional theory code.The calculated results indicate that the perfect KMgF_(3)crystal has no absorption in the visible energy region,however,a KMgF_(3)crystal containing V_(K)^(-)has an additional absorption band peaking at 565 nm,fitting well with the experimental result that KMgF_(3)irradiated by an electron has an additional absorption peak at 565 nm.It is reasonably predicted that the 565 nm absorption band is related to the existence of V_(K)^(-)in the KMgF_(3)crystal created by the electron irradiation.

关 键 词：absorption CRYSTAL PERFECT 

分 类 号：O61[理学—无机化学]