| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Computer Simulation of the Electronic Structures and Absorption Spectra for a KMgF3 Crystal Containing a Potassium Vacancy |
| CHENG Fang, LIU Ting-Yu**, ZHANG Qi-Ren, QIAO Hai-Ling, ZHOU Xiu-Wen
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College of Science, University of Shanghai for Science and Technology, Shanghai 200093
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| Cite this article: |
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CHENG Fang, LIU Ting-Yu, ZHANG Qi-Ren et al 2011 Chin. Phys. Lett. 28 036106 |
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Abstract CASTEP code, based on the density functional theory (DFT) Electronic structures and absorption spectra for a perfect KMgF3 crystal and a KMgF3 crystal containing a potassium vacancy VK− are optimized using the CASTEP density functional theory code. The calculated results indicate that the perfect KMgF3 crystal has no absorption in the visible energy region, however, a KMgF3 crystal containing VK− has an additional absorption band peaking at 565 nm, fitting well with the experimental result that KMgF3 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 VK− in the KMgF3 crystal created by the electron irradiation.
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| Keywords:
61.72.Jd
61.72.Bb
71.15.-m
71.20.-b
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Received: 01 July 2010
Published: 28 February 2011
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| PACS: |
61.72.jd
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(Vacancies)
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61.72.Bb
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(Theories and models of crystal defects)
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71.15.-m
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(Methods of electronic structure calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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