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 C...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.展开更多
基金Supported by the Foundation of Shanghai Municipal Education Committee under Grant No 09YZ210the Shanghai Leading Academic Discipline Project(S30502).
文摘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.
