First principles calculations of linear and second-order optical responses in rhombohedrally distorted perovskite ternary halides, CsGeX3 (X = Cl, Br, and I)

Japanese Journal of Applied Physics

Volumn 48, Issue 11, 2009, Pages

  Tang, Li Chuan ^a   Chang, Yia Chung ^a,b   Huang, Jung Yau ^a   Lee, Ming Hsien ^c   Chang, Chen Shiung ^a  

^a NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

^b RESEARCH CENTER FOR APPLIED SCIENCES   (Taiwan)

^c TAMKANG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

BAND GAPS; CONDUCTION-BAND MINIMUM; DEGREE OF DISTORTION; DIELECTRIC FUNCTIONS; DIRECT BAND GAP; EXPERIMENTAL VALUES; FIRST-PRINCIPLES CALCULATION; HALIDE ANIONS; OPTICAL RESPONSE; OPTICAL SUSCEPTIBILITY; ORBITALS; PARTIAL DENSITY OF STATE; PEROVSKITE STRUCTURES; RESPONSE COEFFICIENT; SECOND HARMONIC GENERATION; SECOND ORDERS; STRUCTURAL DISTORTIONS; STRUCTURAL FACTOR; SYSTEMATIC STUDY; TERNARY HALIDES; VALENCE-BAND MAXIMUMS;

CRYSTALS; ELECTRON MOBILITY; ENERGY GAP; HARMONIC FUNCTIONS; HARMONIC GENERATION; NEGATIVE IONS; NONLINEAR OPTICS; OXIDE MINERALS; PEROVSKITE;

GERMANIUM;

EID: 73849085022     PISSN: 00214922     EISSN: 13474065     Source Type: Journal    
DOI: 10.1143/JJAP.48.112402     Document Type: Article

References (56)

1. D. M. Burland: Chem. Rev. 94 (1994) 1.
2. Nonlinear Optical Properties of Organic Molecules and Crystals, ed. D. S. Chemla and J. Zyss (Academic Press, Orlando, FL, 1987).
3. J. Zhang: Ph. D. thesis, Department of Material Science, Wuhan University (1995).
4. M. D. Ewbank, F. Cunningham, R. Borwick, M. J. Rosker, and P. Gunter: CLEO97, 1997, paper CFA7, p. 462.
5. J. Zhang, N. Su, C. Yang, J. Qin, N. Ye, B. Wu, and C. Chen: Proc. SPIE 3556 (1998) 1.
6. L.-C. Tang, C.-S. Chang, and J. Y. Huang: J. Phys.: Condens. Matter 12 (2000) 9129.
7. Q. Gu, Q. Pan, W. Shi, X. Sun, and C. Fang: Prog. Cryst. Growth Charact. Mater. 40 (2000) 89.
8. Q. Gu, Q. Pan, X. Wu, W. Shi, and C. Fang: J. Cryst. Growth 212 (2000) 605.
9. Q. Gu, C. Fang, W. Shi, X. Wu, and Q. Pan: J. Cryst. Growth 225 (2001) 501.
10. L. C. Tang, J. Y. Huang, C. S. Chang, M. H. Lee, and L. Q. Liu: J. Phys.: Condens. Matter 17 (2005) 7275.
11. P. Ren, J. Qin, and C. Chen: Inorg. Chem. 42 (2003) 8.
12. V. G. Dmitriev, G. G. Gurzadyan, and D. N. Nikogosyan: Handbook of Nonlinear Optical Crystals (Springer, Berlin, 1999) 3rd ed.
13. R. W. Boyd: Nonlinear Optics (Academic Press, Boston, MA, 2003).
14. J. F. Nye: Physical Properties of Crystals (Oxford University Press, Oxford, U.K., 1957).
15. V. M. Goldschmidt: Ber. Dtsch. Chem. Ges. 60 (1927) 1263 [in German].
16. V. M. Goldschmidt: Fortschr. Min. 15 (1931) 73 [in German].
17. J. E. Sipe and E. Ghahramani: Phys. Rev. B 48 (1993) 11705.
18. C. Aversa and J. E. Sipe: Phys. Rev. B 52 (1995) 14636.
19. A. D. Corso and F. Mauri: Phys. Rev. B 50 (1994) 5756.
20. D. J. Moss, J. E. Sipe, and H. M. van Driel: Phys. Rev. B 36 (1987) 1153.
21. D. J. Moss, E. Ghahramani, J. E. Sipe, and H. M. van Driel: Phys. Rev. B 41 (1990) 1542.
22. E. Ghahramani, D. J. Moss, and J. E. Sipe: Phys. Rev. B 43 (1991) 8990.
23. E. Ghahramani, D. J. Moss, and J. E. Sipe: Phys. Rev. B 43 (1991) 9700.
24. D. J. Moss, E. Ghahramani, and J. E. Sipe: Phys. Status Solidi B 164 (1991) 587.
25. M. Z. Huang and W. Y. Ching: Phys. Rev. B 45 (1992) 8738.
26. M. Z. Huang and W. Y. Ching: Phys. Rev. B 47 (1993) 9464.
27. W. Y. Ching and M. Z. Huang: Phys. Rev. B 47 (1993) 9479.
28. Z. H. Levine and D. C. Allan: Phys. Rev. B 44 (1991) 12781.
29. U. Schwarz, H. Hillebrecht, M. Kaupp, K. Syassen, H.-G. von Schnering, and G. Thiele: J. Solid State Chem. 118 (1995) 20.
30. U. Schwarz, F. Wagner, K. Syassen, and H. Hillebrecht: Phys. Rev. B 53 (1996) 12545.
31. G. Thiele, H. W. Rotter, and K. D. Schmidt: Z. Anorg. Allg. Chem. 545 (1987) 148.
32. G. Thiele, H. W. Rotter, and K. D. Schmidt: Z. Anorg. Allg. Chem. 559 (1988) 7.
33. D.-K. Seo, N. Gupta, M.-H. Whangbo, H. Hillebrecht, and G. Thiele: Inorg. Chem. 37 (1998) 407.
34. c Superconductors (Gordon and Breach, New York, 1990).
35. V. Butler, C. R. A. Catlow, B. E. F. Fender, and J. H. Harding: Solid State Ionics 8 (1983) 109.
36. L. G. Tejuca, J. L. G. Fierro, and J. M. D. Tascon: Adv. Catal. 36 (1989) 385.
37. H. Yokokawa, N. Sakai, T. Kawada, and M. Dokiya: Solid State Ionics 52 (1992) 43.
38. N. W. Thomas: Br. Ceram. Trans. 96 (1997) 715.
39. R. D. Shannon and C. T. Prewitt: Acta Crystallogr., Sect. B 25 (1969) 925.
40. R. D. Shannon: Acta Crystallogr., Sect. A 32 (1976) 751.
41. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arieas, and J. D. Joannopoulos: Rev. Mod. Phys. 64 (1992) 1045.
42. H. J. Monkhorst and J. D. Pack: Phys. Rev. B 13 (1976) 5188.
43. H. Krakauer, M. Posternak, and A. J. Freeman: Phys. Rev. B 19 (1979) 1706.
44. E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman: Phys. Rev. B 24 (1981) 864.
45. D. Sanchez-Portal, E. Artacho, and J. M. Soler: J. Phys.: Condens. Matter 8 (1996) 3859.
46. M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne: Mol. Phys. 89 (1996) 571.
47. M. D. Segall, R. Shah, C. J. Pickard, and M. C. Payne: Phys. Rev. B 54 (1996) 16317.
48. S. N. Rashkeev, W. R. L. Lambrecht, and B. Segall: Phys. Rev. B 57 (1998) 3905.
49. C. G. Duan, J. Li, Z. Q. Gu, and D. S. Wang: Phys. Rev. B 59 (1999) 369.
50. J. Y. Huang, L. C. Tang, and M. H. Lee: J. Phys.: Condens. Matter 13 (2001) 10417.
51. M. S. Hybertsen and S. G. Louie: Phys. Rev. B 34 (1986) 5390.
52. M. van Schilfgaarde, T. Kotani, and S. Faleevt: Phys. Rev. Lett. 96 (2006) 226402.
53. B. Champagne and D. M. Bishop: Adv. Chem. Phys. 126 (2003) 41.
54. D. A. Kleinman: Phys. Rev. 126 (1962) 1977.
55. W. K. Chen, C. M. Cheng, J. Y. Huang, W. F. Hsieh, and T. Y. Tseng: J. Phys. Chem. Solids 61 (2000) 969.
56. Y. R. Shen: The Principles of Nonlinear Optics (Wiley, New York, 2002).