Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate |
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Authors: | Wang Kun-Peng and Huang Ye |
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Institution: | National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China |
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Abstract: | The formation energies and the equilibrium concentration of vacancies, interstitial H, K, P, O and antisite structural defects with P and K in KH2PO4 (KDP) crystals are investigated by ab initio total-energy calculations. The formation energy of interstitial H is calculated to be about 2.06 eV and we suggest that it may be the dominant defect in KDP crystal. The formation energy of an O vacancy (5.25 eV) is much higher than that of interstitial O (0.60 eV). Optical absorption centres can be induced by defects of O vacancies, interstitial O and interstitial H. We suggest that these defects may be responsible for the lowering of the damage threshold of the KDP. A K vacancy defect may increase the ionic conductivity and therefore the laser-induced damage threshold decreases. |
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Keywords: | KH2PO4 crystal laser-induced damage point defects ab initio |
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