First-principles study of structural, elastic, electronic and optical properties of rutile GeO2 and α-quartz GeO2

Solid State Sciences

Volumn 12, Issue 10, 2010, Pages 1748-1755

  Liu, Qi Jun ^a   Liu, Zheng Tang ^a   Feng, Li Ping ^a   Tian, Hao ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

Quartz GeO2; Density functional theory; Elastic properties; Optical properties; Rutile GeO2

Indexed keywords

ABSORPTION COEFFICIENTS; ACOUSTIC VELOCITY; CHEMICAL BONDINGS; COMPLEX CONDUCTIVITY; COMPLEX DIELECTRIC FUNCTIONS; DENSITY FUNCTIONALS; DENSITY OF STATE; ELASTIC PROPERTIES; ENERGY-LOSS SPECTRUM; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; FIRST-PRINCIPLES STUDY; GROUND STATE PROPERTIES; OPTICAL REFLECTIVITY; PLANE WAVE; POISSON COEFFICIENTS; POLARIZATION DIRECTION; RUTILE GEO2; STRUCTURAL PARAMETER; TOTAL ENERGY; ULTRASOFT PSEUDOPOTENTIALS; YOUNG'S MODULUS;

ABSORPTION SPECTROSCOPY; CHEMICAL BONDS; DEBYE TEMPERATURE; ELASTICITY; ELECTRON ENERGY LOSS SPECTROSCOPY; OXIDE MINERALS; QUARTZ; REFRACTIVE INDEX;

DENSITY FUNCTIONAL THEORY;

EID: 77956963984     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2010.07.025     Document Type: Article

References (51)

1. E. Ghobadi, and J.A. Capobianco Phys. Chem. Chem. Phys. 2 2000 5761 5763
2. J.S. Li, and D.G. Jia Trans. Tianjin Univ. 15 2009 222 224
3. H.P. Xia, J.L. Zhang, J.H. Wang, and Y.P. Zhang Acta Opt. Sin. 25 2005 1515 1518
4. Y. Yang, G.Y. Zhou, Z.Y. Hou, J.H. Du, and L.T. Hou Chinese J. Lasers 31 2004 301 304
5. N.M. Ravindra, R.A. Weeks, and D.L. Kinser Phys. Rev. B 36 1987 6132 6134
6. S. Sebastiani, G. Nunzi Conti, S. Pelli, G.C. Righini, A. Chiasera, M. Ferrari, and C. Tosello Optics Express 13 2005 1696 1701
7. K.H. Smith, E. Shero, A. Chizmeshya, and G.H. Wolf J. Chem. Phys. 102 1995 6851 6857
8. H. Takahashi, J. Chang, K. Nakamura, I. Sugimoto, T. Takabayashi, A. Oyobe, and Y. Fujii Opt. Lett. 11 1986 383 385
9. F. Lpez-Gejo, M. Busso, and C. Pisani J. Phys. Chem. B 107 2003 2944 2952
10. K. Kojima, K. Tsuchiya, and N. Wada J. Sol-Gel Sci. Tech. 19 2000 511 514
11. R.L. Yang, X.B. Chen, W.Y. Yin, H.X. Dong, Y.Z. Song, and H.Q. Yang J. Shaanxi Normal Univ. (Natl. Sci. Ed.) 36 2008 52 56
12. S. Sugai, and A. Onodera Phys. Rev. Lett. 77 1996 4210 4213
13. P. Broqvist, J.F. Binder, and A. Pasquarello Microelectro. Eng. 86 2009 1589 1591
14. M. Sahnoun, C. Daul, R. Khenata, and H. Baltache Eur. Phys. J. B 45 2005 455 458
15. C.X. Li, K.Q. Lu, X.J. Niu, and Z.H. Wu Nucl. Techniq. 26 2003 729 731
16. M. Grimsditch, A. Polian, V. Brazhkin, and D. Balitskii J. Appl. Phys. 83 1998 3018 3020
17. D.M. Christie, and J.R. Chelikowsky Phys. Rev. B 62 2000 14703 14711
18. C.C. Wu, and D.Q. Wei J. Guangdong Non-Ferrous Metals 15 2005 9 12
19. Y.N. Zhou, H. Zhang, C.L. Wu, X.J. Wu, and Z.W. Fu Chin. J. Inorganic Chem. 23 2007 1353 1357
20. Y. Batra, D. Kabiraj, and D. Kanjilal Solid State Commun. 143 2007 213 216
21. V.P. Prakapenka, G. Shen, L.S. Dubrovinsky, M.L. Rivers, and S.R. Sutton J. Phys. Chem. Solids 65 2004 1537 1545
22. L. Levien, C.T. Prewitt, and D.J. Weidner Am. Mineralogist 65 1980 920 930
23. J. Robertson J. Phys. C: Solid State Phys. 12 1979 4767 4776
24. M. Kibalchenko, J.R. Yates, and A. Pasquarello J. Phys.: Condens. Matter 22 2010 145501
25. Z. Łodziana, K. Parlinski, and J. Hafner Phys. Rev. B 63 2001 134106
26. L. Giacomazzi, and A. Pasquarello J. Phys.: Condens. Matter 19 2007 415112
27. C. Sevik, and C. Bulutay J. Mater. Sci. 42 2007 6555 6565
28. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and D.J. Singh Phys. Rev. B 46 1992 6671 6687
29. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, and S.J. Clark J. Phys.: Condens. Matter 14 2002 2717 2744
30. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
31. A.A. Bolzan, B. Fong, J.B. Kenedy, and Ch.J. Howard Acta Crystallogr., Sect. B: Struct. Sci. B 53 1997 373
32. J.D. Jorgensen J. Appl. Phys. 49 1978 5473
33. H.S. Chen Anisotropy of Elasticity About Metal 1996 Metallurgy Industry Press Beijing
34. S. Tian Materials Physical Properties 2004 Beijing University of Aeronautics and Astronautics Press Beijing
35. L. Fast, J.M. Wills, B. Johansson, and O. Eriksson Phys. Rev. B 51 1995 17431 17438
36. H. Wang, and G. Simmons J. Geophys. Res. 78 1973 1262
37. G.V. Sin'ko, and N.A. Smirnov J. Phys.: Condens. Matter 14 2002 6989 7005
38. M. Born, and K. Huang Dynamical Theory and Experiment I 1982 Springer-Verlag Berlin
39. W. Voigt Lehrbuch der kristallphysik 1928 Teubner Leipzig
40. A. Reuss, and Z. Angew Math. Mech. 9 1929 49 58
41. R. Hill Proc. Phys. Soc. London 65 1952 349 354
42. B. Mayer, H. Anton, E. Bott, M. Methfessel, J. Sticht, and P.C. Schmidt Intermetallics 11 2003 23 32
43. I.R. Shein, and A.L. Ivanovskii J. Phys.: Condens. Mater 20 2008 415218
44. S.F. Pugh Philos. Mag. 45 1954 833
45. M. Stapelbrock, and B.D. Evans Solid State. Commun. 25 1978 959
46. R.C. Fang Solid Spectroscopy 2003 Chinese Science Technology University Press Hefei
47. Y. Zhang, and W.M. Shen Basic of Solid Electronics 2005 Zhe Jiang University Press Hangzhou
48. R. Asahi, Y. Taga, W. Mannstadt, and A.J. Freeman Phys. Rev. B 61 2000 7459
49. J.C. Garcia, L.M.R. Scolfaro, A.T. Lino, V.N. Freire, G.A. Farias, C.C. Silva, H.W. Leite Alves, S.C.P. Rodrigues, and Jr. E.F. da Silva J. Appl. Phys. 100 2006 104103
50. Q.J. Liu, Z.T. Liu, L.P. Feng, and B. Xu Physica B 404 2009 3614 3619
51. http://en.wikipedia.org/wiki/Germanium-dioxide