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In this paper, we present the ab initio calculations of S substituting for P point defects (Sp) in KDP crystal. The electronic structure and the relaxing configuration of Sp are studied. The properties of density of states and band structure of KDP with Sp are discussed. The Sp’s in neutral, ±1, and +2 charge states lead to the formation of an isolated SO4 in KDP and no defect state appearing in the energy gap. However, Sp in the -2 charge states induces defect states in the energy gap and therefore laser-induced damage threshold will be reduced.
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Keywords:
- KDP crystals /
- S substituting for P point defects /
- laser-induced damage /
- ab initio
[1] Negres R A, Kucheyev S O, DeMange P, Bostedt C, Buuren T V, Nelson A J, Demos S G 2005 Appl. Phys. Lett. 86 171107
[2] Liu C S, Hou C J, Kioussis N, Demos S G, Eadousky H B 2005 Phys. Rev. B 72 134110
[3] Wang K P, Fang C S, Zhang J X, Liu C S, Boughton R I, Wang S L, Zhao X 2005 Phys. Rev. B 72 184105
[4] Wang K P, Fang C S, Zhang J X, Liu C S 2006 J. Cryst Growth 287 478
[5] Wang K P, Fang C S, Zhang J X, Yu W T 2005 High Power Laser and Particle Beams 17 1523 (in Chinese) [王坤鹏、房昌水 2005 强激光与粒子束 17 1523]
[6] Wang K P, Fang C S, Zhang J X, Yu W T, Wang S L, Gu Q T, Sun X 2006 High Power Laser and Particle Beams 18 583 (in Chinese) [王坤鹏、房昌水 2006 强激光与粒子束 18 583]
[7] Wang K P, Fang C S, Zhang J X, Yu W T, Wang S L, Gu Q T, Sun X 2006 High Power Laser and Particle Beams 18 1311 (in Chinese) [王坤鹏、房昌水 2006 强激光与粒子束 18 1311]
[8] Zhang J Q, Wang S L, Fang C S, Sun X, Gu Q T, Wang K P, 2005. Function Materials 36 1505 (in Chinese) [张建芹、王圣来 2005 功能材料 36 1505]
[9] Stumpf R, Gonze X, Scheffler M 1990 Fritz-Haber-Institut Research Report 1990
[10] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
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[1] Negres R A, Kucheyev S O, DeMange P, Bostedt C, Buuren T V, Nelson A J, Demos S G 2005 Appl. Phys. Lett. 86 171107
[2] Liu C S, Hou C J, Kioussis N, Demos S G, Eadousky H B 2005 Phys. Rev. B 72 134110
[3] Wang K P, Fang C S, Zhang J X, Liu C S, Boughton R I, Wang S L, Zhao X 2005 Phys. Rev. B 72 184105
[4] Wang K P, Fang C S, Zhang J X, Liu C S 2006 J. Cryst Growth 287 478
[5] Wang K P, Fang C S, Zhang J X, Yu W T 2005 High Power Laser and Particle Beams 17 1523 (in Chinese) [王坤鹏、房昌水 2005 强激光与粒子束 17 1523]
[6] Wang K P, Fang C S, Zhang J X, Yu W T, Wang S L, Gu Q T, Sun X 2006 High Power Laser and Particle Beams 18 583 (in Chinese) [王坤鹏、房昌水 2006 强激光与粒子束 18 583]
[7] Wang K P, Fang C S, Zhang J X, Yu W T, Wang S L, Gu Q T, Sun X 2006 High Power Laser and Particle Beams 18 1311 (in Chinese) [王坤鹏、房昌水 2006 强激光与粒子束 18 1311]
[8] Zhang J Q, Wang S L, Fang C S, Sun X, Gu Q T, Wang K P, 2005. Function Materials 36 1505 (in Chinese) [张建芹、王圣来 2005 功能材料 36 1505]
[9] Stumpf R, Gonze X, Scheffler M 1990 Fritz-Haber-Institut Research Report 1990
[10] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[11] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
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