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Optics Express

  • Editor: Michael Duncan
  • Vol. 14, Iss. 25 — Dec. 11, 2006
  • pp: 12196–12198
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Sulfate may play an important role in the wavelength dependence of laser induced damage

Li Liang, Zhao Xian, Sun Xun , and Sun Xueqin  »View Author Affiliations


Optics Express, Vol. 14, Issue 25, pp. 12196-12198 (2006)
http://dx.doi.org/10.1364/OE.14.012196


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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

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

]. This is a remarkable material due to the combination of nonlinear optical and electro-optical properties [2

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

] and the speed at which large single crystals can be grown [3

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

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]

]. 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

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]

]. 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

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

].

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

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).

]. The ab initio calculations that were performed are based on the density-functional theory (DFT) with CASTEP implementation [7

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]

] and ultra-soft pseudopotentials [8

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

]. The Perdew-Burke-Ernzerhof gradient-corrected functional [9

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

] 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

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

] have shown that the total energy converges better than 0.1meV/atom [11

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]

] 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

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]

].

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

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

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]

] and Wang et al. was used, [13

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]

] 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

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]

].

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

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]

]

Fig. 2. Wavelength dependent damage threshold

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

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]

].

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

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]

]. The results of the present study are consistent with the experimental work of Carr et al. [14

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]

] 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]

OCIS Codes
(140.3330) Lasers and laser optics : Laser damage

ToC Category:
Materials

History
Original Manuscript: October 16, 2006
Revised Manuscript: November 23, 2006
Manuscript Accepted: November 29, 2006
Published: December 11, 2006

Citation
Li Liang, Zhao Xian, Sun Xun, and Sun Xueqin, "Sulfate may play an important role in the wavelength dependence of laser induced damage," Opt. Express 14, 12196-12198 (2006)
http://www.opticsinfobase.org/oe/abstract.cfm?URI=oe-14-25-12196


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References

  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]

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