Structural, electronic and optical properties of spinel oxides ZnAl 2O4, ZnGa2O4 and ZnIn 2O4

Solid State Sciences

Volumn 13, Issue 8, 2011, Pages 1638-1648

  Zerarga, F ^a   Bouhemadou, A ^a,b   Khenata, R ^b,c   Bin Omran, S ^b  

^a FERHAT ABBAS UNIVERSITY   (Algeria)

^b KING SAUD UNIVERSITY   (Saudi Arabia)

^c UNIVERSITÉ DE MASCARA   (Algeria)

Author keywords

Electronic structures; FP (L)APW+lo; GGA EV; Optical constants; Pressure effect; Spinel oxides

Indexed keywords

AUGMENTED PLANE WAVES; BAND GAPS; BAND STRUCTURE CALCULATION; DIELECTRIC FUNCTIONS; ENERGY RANGES; EXPERIMENTAL DATA; FP-(L)APW+LO; GENERALIZED GRADIENT APPROXIMATIONS; GEOMETRICAL PARAMETERS; GGA-EV; INTER-BAND TRANSITION; INTERNAL COORDINATES; LOCAL ORBITALS; LOSS FUNCTIONS; OPTICAL SPECTRA; PRESSURE DEPENDENCE; PRESSURE DERIVATIVES; SPINEL OXIDE; TOTAL DENSITY OF STATE; UNIT CELL LENGTH; ZERO PRESSURE;

BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELECTRONIC STRUCTURE; GALLIUM; LIGHT REFRACTION; OPTICAL CONSTANTS; PRASEODYMIUM COMPOUNDS; PRESSURE EFFECTS; REFRACTIVE INDEX; REFRACTOMETERS;

ELECTRON ENERGY LOSS SPECTROSCOPY;

EID: 79960919883     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2011.06.016     Document Type: Article

References (57)

1. N. Ueda, T. Omata, N. Hikuma, K. Ueda, H. Hizoquchi, T. Hashimoto, and H. Kawazoe Appl. Phys. Lett. 61 1992 1954
2. F.S. Galasso Structure and Properties of Inorganic Solids 1970 Pergamon New York
3. D.C. Johnston, H. Prakash, W.H. Zachariasen, and R. Viswanathan Mater. Res. Bull. 8 1973 777
4. R.W. McCallum, D.C. Johnston, C.A. Luengo, and M.B. Maples J. Low Temp. Phys. 25 1976 177
5. E.W. Gorter Philips Res. Rep. 9 1954 295
6. R.E. Vandenberghe, and E. DeGrave G.J. Long, F. Grandjean, Mössbauer Spectroscopy Applied to Inorganic Chemistry vol. 4 1989 Plenum New York 59
7. Qivastar Inc., Ridgeerest, CA, Hugest Space and Communication Co, El Segundo, CA, US Patent No. 5820669; 13 October 1998.
8. S. Itoh, H. Toki, Y. Sato, K. Morimoto, and T. Kishino J. Electrochem. Soc. 138 1991 1509
9. T. Omata, N. Ueda, and K. Ueda Appl. Phys. Lett. 64 1994 1077
10. K.E. Sickafus, and R. Hughes J. Am. Ceram. Soc. 82 1999 3277
11. S.H. Wei, and S.B. Zhang Phys. Rev. B 63 2001 045112
12. A.N. Cormack, G.V. Lewis, S.C. Parker, and C.R.A. Catlow J. Phys. Chem. Solids 49 1988 53
13. R.W. Grimes, A.B. Anderson, and A.H. Heuer J. Am. Chem. Soc. 111 1989 1
14. L.J. Alvarez, P. Bosch, and M.A. Valenzuela Catal. Lett. 22 1993 361
15. D. Errandonea, R.S. Kumar, F.J. Manjon, V.V. Ursaki, and E.V. Rusu Phys. Rev. B 79 2009 024103
16. S. López, and A.H. Romero Phys. Rev. B 79 2009 214103
17. N.J. van der Laag, M.D. Snel, P.C.M. Magusin, and G. de With J. Eur. Ceram. Soc. 24 2004 2417
18. R. Pandey, J.D. Gale, S.K. Sampath, and J.M. Recio J. Am. Ceram. Soc. 82 1999 3337
19. C.M. Fang, C.-K. Loong, G.A. de Wijs, and G. de With Phys. Rev. B 66 2002 144301
20. A. Martin Pands, Aurora Costales, M.A. Blanco, J.M. Recio, and Victor Luaña Phys. Rev. B 62 2000 13970
21. D.W. Mitchell, T.P. Das, W. Potzel, W. Schiessl, H. Karzel, M. Steiner, M. Köfferlein, U. Hiller, G.M. Kalvius, A. Martin, W. Schäfer, G. Will, I. Halevy, and G. Gal Phys. Rev. B 53 1996 7684
22. R. Khenata, M. Sahnoun, H. Baltache, M. Rérat, Ali H. Reshak, Y. Al-Douri, and B. Bouhafs Phys. Lett. A 344 2005 271
23. S.K. Sampath, D.G. Kanhere, R. Pandey, and J. Phys Condens. Matter 11 1999 3635
24. J.S. Kim, S.G. Lee, H.L. Park, J.Y. Park, and S.D. Han Mater. Lett. 58 2004 1354
25. J.-W. Moon, H.-S. Moon, E.S. Oh, H.I. Kang, J.S. Kim, H.L. Park, and T.W. Kim Int. J. Inorganic Mater. 3 2001 575
26. Kai-Hung Hsu, and Ko-Shao Chen Ceram. Int. 26 2000 469
27. G. Voladina, S. Mentean, V. Zhitar, E. Arama, A. Machuga, and T. Shemyakova Moldavian J. Phys. Sci. 1 2002 73
28. R. Khenata, H. Baltache, M. Sahnoun, A. Bouhemadou, B. Bouhafs, and M. Rérat Algerian J. Adv. Mater. 3 2006 171
29. S.K. Sampath, and J.F. Cordaro J. Am. Ceram. Soc. 81 1998 649
30. A. Bouhemadou, and R. Khenata Phys. Lett. A 360 2006 339
31. G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, and L. Nordström Phys. Rev. B 64 2001 195134
32. E. Sjöstedt, L. Nordström, and D.J. Singh Solid State Commun. 114 2000 15
33. K. Schwarz, P. Blaha, and G.K.H. Madsen Comput. Phys. Commun. 147 2002 71
34. P. Hohenberg, and W. Kohn Phys. Rev. B 136 1964 864
35. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties 2001 Karlheinz Schwarz, Techn. Universität Wien Austria
36. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
37. O. Engel, and S.H. Vosko Phys. Rev. B 47 1993 13164
38. H.J. Monkhorst, and L.D. Pack Phys. Rev. B 13 1976 5188
39. S.M. Hosseini Phys. Stat. Sol. (b) 245 2008 2800
40. F.D. Murnaghan Proc. Nat. Acad. Sci. USA 30 1944 244
41. R.J. Hill, J.R. Graig, and G.V. Gibbs Phys. Chem. Miner. 4 1979 317
42. J.M. Recio, R. Franco, A.M. Pandas, M.A. Blanco, and L. Pueyo Phys. Rev. B 63 2001 184101
43. S.Zh. Karazhanov, and P. Ravindran J. Am. Ceram. Soc. 93 2010 3335
44. A. Seko, K. Yuge, F. Oba, A. Kuwabara, and I. Tanaka Phys. Rev. 73 2006 184117
45. A. Mokhtari, and H. Akbarzadeh Physica B 324 2002 305
46. L.W. Finger, R.M. Hazen, and A.M. Hofmeister Phys. Chem. Miner. 13 1986 215
47. A. Bouhemadou, R. Khenata, and F. Zerarga Comput. Mat. Sci. 39 2007 709
48. A. Bouhemadou, R. Khenata, and F. Zerarga Eur. Phys. J. B 56 2007 1 5
49. P. Dufek, P. Blaha, and K. Schwarz Phys. Rev. B 50 1994 7279
50. G.B. Bachelet, and N.E. Christensen Phys. Rev. B 31 1985 879
51. A. Bouhemadou, R. Khenata, F. Zegrar, M. Sahnoun, H. Baltache, and A.H. Reshak Comput. Mater. Sci. 38 2006 29
52. S.H. Wei, and A. Zunger Phys. Rev. B 37 1988 8958
53. A. Bouhemadou, and R. Khenata Modell. Simul. Mater. Sci. Eng. 15 2007 787
54. A. Bouhemadou Modell. Simul. Mater. Sci. Eng. 16 2008 055007
55. C. Ambrosch-Draxl, and J.O. Sofo Comput. Phys. Commun. 175 2006 1
56. W.R.L. Lambrecht, and S.N. Rashkeev Phys. Stat. Solid. (b) 217 2000 599
57. M. Fox Optical Properties of Solids 1972 Academic Press New York