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

doi:10.1088/1674-1056/20/7/077401

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.

Keywords: KH₂PO₄ crystal laser-induced damage point defects ab initio

Received: 26 October 2010
Revised: 29 January 2011
Accepted manuscript online:

PACS:	74.62.Dh	(Effects of crystal defects, doping and substitution)
	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)

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Wang Kun-Peng(王坤鹏) and Huang Ye(黄烨) Formation energies and electronic structures of native point defects in potassium dihydrogen phosphate 2011 Chin. Phys. B 20 077401

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

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