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

1. Introduction

Potassium dihydrogen phosphate KH2PO4 (KDP), which belongs to a family of ferroelectric crystals in which covalently bonded molecular PO4 units are linked by a network of hydrogen-bonds [1]. This is a remarkable material due to the combination of nonlinear optical and electro-optical properties [2] and the speed at which large single crystals can be grown [3,4]. This unique combination of properties makes KDP technologically important and is an important nonlinear optical material with many applications in laser physics, such as frequency doublers and triplers on large aperture laser systems as the National Ignition Facility and the Laser Megajoule [3]. Understanding the susceptibility of KDP crystals to laser induced damage at high laser fluence that is an order of magnitude below the expected intrinsic break-down limits has been a long- standing issue [5].

2. Calculation and results

In our work, an ab initio study of [SO4]2- in KDP is presented. [SO4]2- is a common impurity ion in KDP raw materials so that point defects of [PO4]3- replaced by [SO4]2- are easily created during crystal growth[6]. The ab initio calculations that were performed are based on the density-functional theory (DFT) with CASTEP implementation [7] and ultra-soft pseudopotentials [8]. The Perdew-Burke-Ernzerhof gradient-corrected functional [9] was used to calculate the exchange-correction energy. The kinetic energy cutoff for the plane-wave basis was set at 680eV, yielding a convergence for a higher total energy than 1meV/atom. Convergence tests for 2×2×2, 4×4×4, and5×5×5 division along the reciprocal-lattice directions in the primitive unit cell of the pure KDP system according to the Monkhorst-Pack scheme [10] have shown that the total energy converges better than 0.1meV/atom [11] if a 4×4×4 k-point grid is used. An appropriately scaled grid was used for the KDP supercells that contain the defect, a technique that yields good converged results for the total energy. In our calculations, a tetragonal supercell consisting of eight KH2PO4 formula units was used with the conventional lattice constant of a=7.45927 Å, b=7.45927Å and c=6.95749Å [11].

 

Fig. 1. Total density states of KDP ([SO4]2-)

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3. Discussions and result

Our aim was to try to find different sources of the low damage threshold in KDP crystal. The same simulation model that was adopted by Liu et al. [12] and Wang et al. was used, [13] which makes comparisons between different works possible. Figure 1 is the DOS (density of states) of KDP crystal that contains [SO4]2-. Despite the well-known intrinsic deficiencies of DFT in yielding too low band gaps compared to experiments, Fig. 1 shows that the band gap of KDP crystal was reduced to 3.90eV (318nm), although the DFT and experimental values of pure KDP crystal are 5.9eV and 7.2eV respectively [12].

Carr et al. employed a novel experimental approach in order to understand the mechanisms of laser induced damage of KDP crystals. A damage threshold vs wavelength graph was generated. Two notable sharp steps centered at 2.55eV (487nm) and 3.90eV (318nm) are clearly demonstrated in their experimental results (Fig. 2). The steps located at 2.55 and 3.90eV are close to integer fractions of 0.78eV (band gap of pure KDP crystal). They proposed a defect assisted multi-step photon mechanism to analyze the experimental results. [14]

 

Fig. 2. Wavelength dependent damage threshold

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The effects of H defects to laser damage were investigated by Liu et al. and they indicate that the band gap for the neutral interstitial H and positive charged H vacancy were greatly reduced to 2.6 and 2.5eV respectively [14].

This result is consistent with the first sharp step at 2.55eV and suggests that H defects may be a source of the low damage threshold in KDP [14]. The results of the present study are consistent with the experimental work of Carr et al. [14] The band gap of the KDP crystal has been reduced to 3.90eV (318nm) which can induce absorption of laser at 318nm. So, it can be speculated that the sulfate substitution accounts to some extent for the second sharp step. Much more experimental work on this topic will be done in the following months and the result will be reported later.

4. Conclusion

The DOS of KDP crystal with defects of sulfate substitution has been calculated. It has been found that the band gap of the crystal decreases, which might a source of the low damage threshold in KDP crystal.

Acknowledgments

This work was supported by the National Natural Science Foundation of China 10676019, the Institute of Crystal Materials of Shandong University, and the Key Laboratory of Crystal Materials of China.

References and links

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. Yunnan, and 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, and 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]  

References

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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 (2)

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 (2)

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 (1)

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 (1)

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 (1)

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 (1)

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

1992 (1)

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 (1)

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

1987 (1)

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

1976 (1)

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

1974 (1)

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 (1)

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[CrossRef]

IEEE J. Quantum Electron. (1)

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[CrossRef]

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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]

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[CrossRef]

J. Funct. Mater. (1)

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 (4)

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

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[CrossRef]

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[CrossRef]

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[CrossRef]

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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).
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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]

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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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