Research on the neutral native point defects in KDP crystals using first-principles theory

wang kun-peng; zhang jian-xiu; fang chang-shui; yu wen-tao; wang sheng-lai; gu qing-tian; sun xun

Volume 17 Issue 10

Oct. 2005

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zhou bin, qiu heng-shan, liu xiao-lin, et al. Single-step fabrication of diffraction grating on TiO2 photosensitive gels film by direct UV irradiation[J]. High Power Laser and Particle Beams, 2004, 16.

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wang kun-peng, zhang jian-xiu, fang chang-shui, et al. Research on the neutral native point defects in KDP crystals using first-principles theory[J]. High Power Laser and Particle Beams, 2005, 17.

Citation:

wang kun-peng, zhang jian-xiu, fang chang-shui, et al. Research on the neutral native point defects in KDP crystals using first-principles theory[J]. High Power Laser and Particle Beams, 2005, 17.

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Research on the neutral native point defects in KDP crystals using first-principles theory

1.
State Key Laboratory of Crystal Materials,Shandong University,Jinan 250100,China

Publish Date: 2005-10-15

Abstract

Abstract

The formation energies and concentrations at room temperature of various neutral native point defects in KDP crystals were studied using first-principles theory. The calculation results show that Hi may be the dominant point defect at room temperature in KDP. The formation energy of O vacancy (5.25 eV) is much higher than that of O interstitial (0.60 eV). Optical absorption center may be formed due to the O vacancy and may be responsible for the lowering of the damage threshold in KDP. K vacancy enlarges the volume of cavity surrounded by the eight O atoms by about 3.2%. K-vacacy(VK) defect may increase ionic conductivity and therefore laser-induced damage threshold decrease.
- kdp crystals,
- point defects,
- formation energy,
- first-principle theory

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