First principle investigation into hexagonal and cubic structures of Gallium Selenide

Computational Materials Science

Volumn 67, Issue , 2013, Pages 73-82

  Ghalouci, L ^a   Benbahi, B ^a   Hiadsi, S ^a   Abidri, B ^b   Vergoten, G ^c   Ghalouci, F ^a  

^a UNIVERSITÉ DES SCIENCES ET DE LA TECHNOLOGIE D ORAN MOHAMED BOUDIAF   (Algeria)

^b UNIVERSITY OF SIDI BEL ABBES   (Algeria)

^c UNIVERSITÉ DES SCIENCES ET TECHNOLOGIES DE LILLE   (France)

Author keywords

Cubic; Elastic constants; FP LAPW; GGA; Hexagonal; Pressure transition

Indexed keywords

CUBIC; FP-LAPW; GGA; HEXAGONAL; PRESSURE TRANSITION;

CESIUM ALLOYS; ELASTIC CONSTANTS; ELECTRONIC STRUCTURE; SALT DEPOSITS; SODIUM CHLORIDE; ZINC; ZINC SULFIDE;

GALLIUM;

EID: 84866646990     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.08.034     Document Type: Article

References (88)

1. M. Di Giulio, G. Micocci, P. Sililiano, and A. Tepore J. Appl. Phys. 62 1987 4231
2. B.M. Basol Thin Solid Films 361-362 2000 514
3. A.G. Kyazym-zade, A.A. Agaeva, V.M. Salmanov, and A.G. Mokhtari Tech. Phys. 52 12 2007 1611 1613 Published in Zhurnal Tekhnicheskoï Fiziki 77(12) (2007) 80-82
4. C. Manfredotti, R. Murri, A. Quirini, and L. Vasanelli Nucl. Instrum. Methods 131 1975 457
5. A. Castellano Appl. Phys. Lett. 48 1986 298
6. Atsushi Kenmochi, Tadao Tanabe, Yutaka Oyamaa, Ken Sutob, and Jun-ichi Nishizawab J. Phys. Chem. Solids 69 2008 605 607
7. Ching-Wei Chen, Tsung-Ta Tang, Sung-Hui Lin, Jung Y. Huang, Chen-Shiung Chang, Pei-Kang Chung, Shun-Tung Yen, and Ci-Ling Pan J. Opt. Soc. Am. B 26 9 2009 A58 A65
8. K.R. Allakhverdiev, M.Ö. Yetis, S. Özbek, T.K. Baykara, and E.Yu. Salaev Laser Phys. 19 5 2009 1092 1104
9. W. Chen, J. Burie, and D. Boucher Laser Phys. 10 2 2000 521 525
10. Ch. Ferrer-Roca, J. Bouvier, A. Segura, M.V. Andres, and V. Muñoz J. Appl. Phys. 85 7 1999 3738
11. G.V. Rao, G.H. Chandra, P.S. Reddy, O.M. Hussain, K.T.R. Reddy, and S. Uthanna J. Optoelectron. Adv. Mater. 4 2002 387
12. J. Amzallag, H. Benisty, S. Dbrus, M. May, M. Eddrief, A. Bourdon, A. Chevy, and N. Piccioli Appl. Phys. Lett. 66 1995 982
13. A. Segura, A. Chevy, J.P. Guesdon, and J.M. Besson Sol. Energ. Mater. 2 1980 159
14. V.N. Katerinchuk, Z.D. Kovalyuk, and V.M. Kaminskii Tech. Phys. Lett. 26 1 2000 54 55 Translated from Pis'ma v Zhurnal Tekhnicheskoi Fiziki 26(2) (2000) 19-22
15. S. Shigetomi, and T. Ikari J. Appl. Phys. 88 3 2000 1520 1524
16. N. Romeo Nuovo Cimento Soc. Ital. Fis. B3 1973 103
17. K.Y. Liu, K. Ueno, Y. Fujikawa, K. Saiki, and A. Koma Jpn. J. Appl. Phys. 32 1993 L434
18. V. Le Thanh, M. Eddrief, C. Sebenne, A. Sacuto, and M. Balkanski J. Cryst. Growth 135 1-2 1994 1 10
19. K. Maschke, and Ph. Schmid Phys. Rev B12 10 1975 4312
20. J.J. Forney, K. Maschke, and E. Mooser J. Phys. C: Solid State Phys. 10 1977 1887 1894
21. A. Kuhn, A. Chevy, and R. Chevalier Phys. Status Solidi (a) 31 1975 469 475
22. C. De Blasi, D. Manno, and A. Rizzo Il Nuovo Cimento D 11 8 1989 1145 1163
23. K. Ueno, N. Takeda, K. Sasaki, and A. Koma Appl. Surf. Sci. 113-114 1997 38 42
24. Z. Rak, S.D. Mahanti, Krishna C. Mandal, and N.C. Fernelius, Theoretical studies of defects states in GaSe and GaTe, Proceedings of SPIE - The International Society for Optical Engineering(2008), vol:7079, artnr:70790Q, DOI: 10.1117/12.796229
25. Z. Rak, S.D. Mahanti, Krishna C. Mandal, and N.C. Fernelius J. Phys. Chem. Solids 70 2009 344 355
26. D. Errandonea, A. Segura, F.J. Manjón, A. Chevy, E. Machado, G. Tobias, P. Ordejón, and E. Canadell Phys. Rev B71 2005 125206-1 125206-11
27. Yu.I. Zhirko, I.P. Zharkov, Z.D. Kovalyuk, M.M. Pyrlja, and V.B. Boledzyuk Semicond. Phys., Quantum Elect. Optoelectron. 7 4 2004 404 410
28. M.O.D. Camara, A. Mauger, and I. Devos Phys. Rev. B65 2002 125206-1 125206-12
29. Zhang Dong-Wen, Jin Feng-Tao, and Yuan Jian-Min Chinese Phys. Lett. 23 7 2006 1876 1879
30. M.M. Abdullah, G. Bhagavannarayana, and M.A. Wahab J. Mater. Sci. 45 2010 4088 4092
31. K.R. Allakhverdiev, T. Baykara, Ş. Ellialtioǧlu, F. Hashimzade, D. Huseinova, K. Kawamura, A.A. Kaya, A.M. Kulibekov Gulubayov, and S. Onari Mater. Res. Bull. 41 2006 751 763
32. S.G. Choi, D.H. Levi, C. Martinez-Tomas, and V. Muñoz Sanjosé J. Appl. Phys. 106 2009 053517-1-4
33. A. Seyhan, O. Karabulut, B.G. Akmoglu, B. Aslan, and R. Turan Cryst. Res. Technol. 40 9 2005 893 895
34. P.M. Nikolic, D. Vasiljevic-Radovic, K.T. Radulovic, A.I. Bojicic, D. Lukovic, S. Savic, V. Blagojevic, S. Vujatovic, L. Lukic, and D. Urosevic J. Phys. IV France 125 2005 427 429
35. S. Nagell, A. Baldereschi, and K. Maschke J. Phys. C: Solid State Phys. 12 1979 1625 1639
36. J. Robertson J. Phys. C: Solid State Phys. 12 1979 4777 4789
37. E. Doni, R. Girlanda, V. Grasso, A. Balzarotti, and M. Piacentini Il Nuovo Cimento B Series 51 1 1979 154 180 11
38. F. Antonangeli, M. Piacentini, A. Balzarotti, V. Grasso, R. Girlanda, and E. Doni Il Nuovo Cimento B Series 51 1 1979 181 197 11
39. M. Piacentini, E. Doni, R. Girlanda, V. Grasso, and A. Balzarotti Il Nuovo Cimento B 54 1 1979 269 293
40. F. Bassani, and G.P. Parravicini Il Nuovo Cimento B Series 50 1 1967 95 128 10
41. V.N. Brudnyi, A.V. Kosobutsky, and S.Yu. Sarkisov Semiconductors 44 9 2010 1158 1166 Published in Fizika i Tekhnika Poluprovodnikov 44(9) (2010) 1194-1202
42. A. Bourdon, J. Phys. (Paris), Colloq. C 3, Supplément au No. 4, Tome 35 (1974) 261-267.
43. M. Schlüter, and M.L. Cohen Phys. Rev. B14 2 1976 424 431
44. Y. Depeursinge Il Nuovo Cimento B 38 2 1977 153 158
45. M. Schlüter Il Nuovo Cimento B 38 2 1973 313 360
46. M.M. Nazarova, A.V. Kosobutskyb, S.Yu. Sarkisovc, V.N. Brudnyi, O.P. Tolbanovc, A.P. Shkurinov, in: Claude Fabre, Victor Zadkov, Konstantin Drabovich (Eds.), ICONO 2010: International Conference on Coherent and Nonlinear Optics, Proceedings of SPIE, vol. 7993, 2010, pp. 799326-1-10.
47. C. Adler, R. Honke, P. Pavone, and U. Schröder Phys. Rev. B57 7 1998 3726 3728
48. U. Schwarz, D. Olguin, A. Cantarero, M. Hanfland, and K. Syassen Phys. Stat. Sol. (b) 244 1 2007 244 255
49. E.G. Gillan, and A.R. Barron Chem. Mater. 9 12 1997 3037 3048
50. M. Takumi, A. Hirata, T. Ueda, Y. Koshio, H. Nishimura, and K. Nagata Phys. Stat. Sol. (b) 223 2 2001 423 426
51. A.M. Kulibekov, H.P. Olijnyk, A.P. Jephcoat, Z.Y. Salaeva, S. Onari, and K.R. Allakhverdiev Phys. Stat. Sol. (b) 235 2 2003 517 520
52. K.J. Dunn, and F.P. Bundy Appl. Phys. Lett. 36 8 1980 709 710
53. S. Cottenier, Density Functional Theory and the family of (L)APW-method: a step-by-step introduction (Instituut voor Kern-en Stralingsfysica, K.U.Leuven, Belgium), 2002, ISBN 90-807215-1-4, to be found at < http://www.wien2k.at/ reg-user/textbooks >.
54. P. Hohenberg, and W. Kohn Phys. Rev. 136 3B 1964 B864 B871
55. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties 2001 Vienna University of Technology Vienna Austria
56. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Let. 77 18 1996 3865 3868
57. E. Engel, and S.H. Vosko Phys. Rev. B47 20 1993 13164 13174
58. Z. Dridi, B. Bouhafs, and P. Ruterana Semicond. Sci. Technol. 18 2003 850 856
59. H.J. Monkhorst, and J.D. Pack Phys. Rev. B13 12 1976 5188 5192
60. A.F. Birch, and F.D. Murnaghan Phys. Rev. 71 11 1947 809 824
61. C. De Blasi, D. Manno, A. Rizzo, and E. Carlino Il Nuovo Cimento D 13 2 1991 233 245
62. E. Ziambaras, and E. Schröder Phys. Rev. B68 8 2003 064112-1 064112-7
63. C.R. Whitehouse, and A.A. Balchin J. Mat. Sci. 13 11 1978 2394 2402
64. K. Cenzual, L.M. Gelato, M. Penzo, and E. Parthé Acta Cryst. B47 1991 433 439
65. V.M. Kaminskii, Z.D. Kovalyuk, M.N. Pyrlya, S.V. Gavrilyuk, and V.V. Netyaga Inorg. Mater. 41 8 2005 793 795 Translated from Neorganicheskie Materialy 41(8) (2005) 907-909
66. M.M. Abdullah, G. Bhagavannarayana, and M.A. Wahab J. Mater. Sci. 45 15 2010 4088 4092
67. J.C.P.D.S. data file no. 37-931.
68. M.J. Mehl Phys. Rev. B47 1993 2493
69. J. Morteza, A.H. Reshak, Hex-elastic Package, to be found at < http://www.wien2k.at/reg-user/unsupported >.
70. L. Vitos The EMTO Method and Applications, in Computational Quantum Mechanics for Materials Engineers 2007 Springer-Verlag London p. 102
71. W. Wettling, and J. Windscheif Solid State Commun. 50 1984 33 34
72. H. Kamimura, and K. Nakao J. Phys. Soc. Jpn 24 6 1968 1313 1325
73. T. Tambo, and C. Tatsuyama J. Phys. Soc. Jpn 54 11 1985 4382 4389
74. M. Côté, and M.L. Cohen Phys. Rev. B 58 8 1998 4277 4280 15
75. J.V. McCanny, and R.B. Murray J. Phys. C: Solid State Phys. 10 1977 1211 1222
76. O.O. balyts Kyi Mater. Sci. 39 4 2003 561 565
77. C. Hamaguchi, K. Wasa, M. Yamawaki, in: H.J. Maris (Ed.), Proc. 3rd Inter. Conf. on Phonon Scattering in Condensed Matter, Providence (1979), Plenum Press, 1980, pp. 441-444.
78. T.C. Chiang, J. Dumas, and Y.R. Shen Solid State Commun. 28 1978 173 176
79. V.M. Kovtun, and V.P. Mikal'chenko Inorg. Mater. 16 1980 826 828
80. H. Yasuaki, Y. Masayoshi, Y. Keiichi, and A. Kenji J. Phys. Soc. Jpn. 52 1983 2777 2783
81. M. Gatulle, M. Fischer, and A. Chevy Phys. Stat. Sol. (b) 119 1983 327 336
82. V. Panella, G. Carlotti, G. Socino, L. Giovannini, M. Eddrief, and C. Sébenne J. Phys. Condens. Matter 11 1999 6661 6668
83. K.M. Khalilov, and K.I. Rzaev Sov. Phys. Cryst. 11 1967 786 787
84. N.C. Fernelius Prog. Cryst. Growth Ch. 28 1994 275 353
85. J.L. Brebner, S. Jandl, and B.M. Powell Solid State Commun. 13 1973 1555 1557
86. M. Tanaka, M. Yamada, and C. Hamaguchi J. Phys. Soc. Jpn. 38 1975 1708 1714
87. W.G. Aulbur, L. Jönsson, and J.W. Wilkins Solid State Physics vol. 54 2000 Academic Press Orlando p. 1
88. Y. Fan, T. Schittkowski, M. Bauer, L. Kador, K.R. Allakhverdiev, and E.Yu. Salaev J. Lumin. 98 2002 7 13