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

作者机构：College of ScienceUniversity of Shanghai for Science and TechnologyShanghai 200093 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2011年第28卷第3期

页      面：159-162页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

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

主　　题：absorption crystal perfect 

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 *** 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 *** 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.