Electronic structure of defect of Na substituting for K in KH2PO4 crystals

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

Volume 18 Issue 08

Aug. 2006

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Article Navigation > High Power Laser and Particle Beams > 2006 > 18(08): 0-

song wei, liu guo-zhi, lin yu-zheng, et al. Particle simulation of S-band inductively-loaded wide-gap cavity relativistic klystron amplifier[J]. High Power Laser and Particle Beams, 2008, 20.

Citation:

wang kun-peng, zhang jian-xiu, fang chang-shui, et al. Electronic structure of defect of Na substituting for K in KH2PO4 crystals[J]. High Power Laser and Particle Beams, 2006, 18.

song wei, liu guo-zhi, lin yu-zheng, et al. Particle simulation of S-band inductively-loaded wide-gap cavity relativistic klystron amplifier[J]. High Power Laser and Particle Beams, 2008, 20.

Citation:

wang kun-peng, zhang jian-xiu, fang chang-shui, et al. Electronic structure of defect of Na substituting for K in KH2PO4 crystals[J]. High Power Laser and Particle Beams, 2006, 18.

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Electronic structure of defect of Na substituting for K in KH2PO4 crystals

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

Publish Date: 2006-08-15

Abstract

Abstract

The electronic structures of defect of Na substituting for K in KH2PO4 (KDP) crystals are studied by first-principles total-energy calculations based on density-functional theory. The calculated formation energy for this defect is about 0.46 eV. No defect states are induced in the energy gap, whereas two extra occupied states are induced in the valence band, which are located at -49 eV and -21.5 eV below the Fermi energy level, respectively.
- kdp crystals,
- point defects,
- formation energy,
- first-principle theory

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