Abstract

Sulfate replacement of potassium dihydrogen phosphate (KDP) was studied by the first-principles simulation method and the density of of its states was calculated. We found that sulfate can reduce the band gap of KDP crystal to 3.90eV (318nm), which is consistent with the experimental work of others and indicates that sulfate may be a source of the low damage threshold.

© 2006 Optical Society of America

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  1. R. Nelmes, "Structural studies of KDP and the KDP-type transition by neutron and X-ray diffraction," Ferroelectrics 71, 87-123 (1987).
    [CrossRef]
  2. W. Koechner, Solid State Laser Engineering (Springer Verlag, Berlin. 1999), pg. 40.
  3. J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
    [CrossRef]
  4. N. P..Zaitseva, J. J. De Yoreo, M. R. Dehaven, R. L. Vital, K. E. Montgomery, M. Richardson and L. J. Atherton, "Rapid growth of large-scale (40-55 cm) KH2PO4 crystals," J. Cryst. Growth 180, 255-262 (1997).
    [CrossRef]
  5. N. Bloembergen, "Laser-induced electric breakdown in solids," IEEE J. Quantum Electron. 10, 375-386 (1974).
    [CrossRef]
  6. Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).
  7. M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
    [CrossRef]
  8. D. Vanderbit, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41, 7892-7895 (1990).
    [CrossRef]
  9. J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
    [CrossRef] [PubMed]
  10. H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13, 5188-5192 (1976).
    [CrossRef]
  11. Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
    [CrossRef]
  12. C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
    [CrossRef] [PubMed]
  13. K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
    [CrossRef]
  14. C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
    [CrossRef] [PubMed]

2005

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

2003

C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
[CrossRef] [PubMed]

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

2002

J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
[CrossRef]

2001

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

1997

N. P..Zaitseva, J. J. De Yoreo, M. R. Dehaven, R. L. Vital, K. E. Montgomery, M. Richardson and L. J. Atherton, "Rapid growth of large-scale (40-55 cm) KH2PO4 crystals," J. Cryst. Growth 180, 255-262 (1997).
[CrossRef]

1996

J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
[CrossRef] [PubMed]

1992

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

1990

D. Vanderbit, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41, 7892-7895 (1990).
[CrossRef]

1987

R. Nelmes, "Structural studies of KDP and the KDP-type transition by neutron and X-ray diffraction," Ferroelectrics 71, 87-123 (1987).
[CrossRef]

1976

H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13, 5188-5192 (1976).
[CrossRef]

1974

N. Bloembergen, "Laser-induced electric breakdown in solids," IEEE J. Quantum Electron. 10, 375-386 (1974).
[CrossRef]

Allen, D. C.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Arisa, T. A.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Bing, L.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Bloembergen, N.

N. Bloembergen, "Laser-induced electric breakdown in solids," IEEE J. Quantum Electron. 10, 375-386 (1974).
[CrossRef]

Bo, W.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Boughton, R. I.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Burke, K.

J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
[CrossRef] [PubMed]

Burnlam, A. K.

J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
[CrossRef]

Carr, C. W.

C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
[CrossRef] [PubMed]

Chang-Shui, F.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Chen, F.

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

De Yoreo, J. J.

J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
[CrossRef]

Demos, S. G.

C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
[CrossRef] [PubMed]

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

Ernzerhof, M.

J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
[CrossRef] [PubMed]

Fang, C.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Jian-qin, Z.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Joannopoulos, J. D.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Kioussis, N.

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

Kun-peng, W.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Liu, C. S.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

Monkhorst, H. J.

H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13, 5188-5192 (1976).
[CrossRef]

Nelmes, R.

R. Nelmes, "Structural studies of KDP and the KDP-type transition by neutron and X-ray diffraction," Ferroelectrics 71, 87-123 (1987).
[CrossRef]

Pack, J. D.

H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13, 5188-5192 (1976).
[CrossRef]

Payne, M. C.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Perdew, J. P.

J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
[CrossRef] [PubMed]

Qing-tian, G.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Radousky, H. B.

C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
[CrossRef] [PubMed]

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

Radousky, H. R.

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

Sheng-lai, W.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Teter, M. P.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Vanderbit, D.

D. Vanderbit, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41, 7892-7895 (1990).
[CrossRef]

Wang, K.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Wang, S.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Whitman, P. K.

J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
[CrossRef]

Xun, S.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Yi-ping, L.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Yun-nan, L.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Zhang, J.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Zhang, Q.

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

Zhao, X.

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Ferroelectrics

R. Nelmes, "Structural studies of KDP and the KDP-type transition by neutron and X-ray diffraction," Ferroelectrics 71, 87-123 (1987).
[CrossRef]

IEEE J. Quantum Electron.

N. Bloembergen, "Laser-induced electric breakdown in solids," IEEE J. Quantum Electron. 10, 375-386 (1974).
[CrossRef]

Int. Mater. Rev.

J. J. De Yoreo, A. K. Burnlam, and P. K. Whitman, "Developing KH2PO4 and KD2PO4 crystals for the world's most power laser," Int. Mater. Rev. 47, 113-152 (2002).
[CrossRef]

J. Cryst. Growth

N. P..Zaitseva, J. J. De Yoreo, M. R. Dehaven, R. L. Vital, K. E. Montgomery, M. Richardson and L. J. Atherton, "Rapid growth of large-scale (40-55 cm) KH2PO4 crystals," J. Cryst. Growth 180, 255-262 (1997).
[CrossRef]

J. Funct. Mater.

Z. Jian-qin, W. Sheng-lai, F. Chang-Shui, S. Xun, G. Qing-tian, L. Yi-ping, W. Kun-peng, W. Bo, L. Yun-nan, L. Bing, "Effects of sulphate doping on the growth habit of KDP crystal," J. Funct. Mater. 36, 1505-1508 (2005).

Phys. Rev. B

D. Vanderbit, "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism," Phys. Rev. B 41, 7892-7895 (1990).
[CrossRef]

H. J. Monkhorst and J. D. Pack, "Special points for Brillouin-zone integrations," Phys. Rev. B 13, 5188-5192 (1976).
[CrossRef]

Q. Zhang, F. Chen, N. Kioussis, S. G. Demos, and H. B. Radousky, "Ab initio study of the electronic and structural properties of the ferroelectric transition in KH2PO4," Phys. Rev. B 65, 024108 (2001).
[CrossRef]

K. Wang, C. Fang, J. Zhang, C. S. Liu, R. I. Boughton, S. Wang, and X. Zhao, "First-principles study of interstitial oxygen in potassium dihydrogen phosphate crystals," Phys. Rev. B 72, 184105 (2005).
[CrossRef]

Phys. Rev. Lett.

C. W. Carr, H. B. Radousky, and S. G. Demos, "Wavelength dependence of laser-induced damage: determining the damage initiation mechanisms," Phys. Rev. Lett. 91, 127402 (2003).
[CrossRef] [PubMed]

C. S. Liu, N. Kioussis, S. G. Demos, H. R. Radousky, "Electron- and hole-assisted reactions of H defects in hydrogen-bonded KDP," Phys. Rev. Lett. 91, 015505 (2003).
[CrossRef] [PubMed]

J. P. Perdew, K. Burke, and M. Ernzerhof, "Generalized gradient approximation made simple," Phys. Rev. Lett. 77, 3865 (1996).
[CrossRef] [PubMed]

Rev. Mod. Phys.

M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arisa, and J. D. Joannopoulos, "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients," Rev. Mod. Phys. 64, 1045-1097 (1992).
[CrossRef]

Other

W. Koechner, Solid State Laser Engineering (Springer Verlag, Berlin. 1999), pg. 40.

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Figures (2)

Fig. 1.
Fig. 1.

Total density states of KDP ([SO4]2-)

Fig. 2.
Fig. 2.

Wavelength dependent damage threshold

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