中国物理B ›› 2011, Vol. 20 ›› Issue (7): 77401-077401.doi: 10.1088/1674-1056/20/7/077401

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate

王坤鹏, 黄烨   

  1. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2010-10-26 修回日期:2011-01-29 出版日期:2011-07-15 发布日期:2011-07-15

Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate

Wang Kun-Peng(王坤鹏)† and Huang Ye(黄烨)   

  1. National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China
  • Received:2010-10-26 Revised:2011-01-29 Online:2011-07-15 Published:2011-07-15

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摘要： 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.

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.

Key words: KH2PO4 crystal, laser-induced damage, point defects, ab initio

中图分类号:  (Effects of crystal defects, doping and substitution)

  • 74.62.Dh
71.15.-m (Methods of electronic structure calculations) 81.10.-h (Methods of crystal growth; physics and chemistry of crystal growth, crystal morphology, and orientation)