First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds

Solid State Sciences

Volumn 14, Issue 8, 2012, Pages 1211-1220

  Koc, H ^a   Mamedov, Amirullah M ^b   Deligoz, E ^c   Ozisik, H ^c  

^a SIIRT UNIVERSITY   (Turkey)

^b BILKENT UNIVERSITY   (Turkey)

^c AKSARAY UNIVERSITY   (Turkey)

Author keywords

Ab initio calculation; Electronic structure; Mechanical properties; Optical properties

Indexed keywords

AB INITIO CALCULATIONS; ANISOTROPY FACTOR; DIELECTRIC FUNCTIONS; FIRST-PRINCIPLES STUDY; OPTICAL DIELECTRIC CONSTANT; POISSON'S RATIO; PRESSURE DERIVATIVES; SECOND ORDERS; STRUCTURAL ESTIMATION; VALENCE ELECTRON; YOUNG'S MODULUS;

DEBYE TEMPERATURE; ELASTIC MODULI; ELECTRONIC STRUCTURE; LOCAL DENSITY APPROXIMATION; MECHANICAL PROPERTIES; OPTICAL PROPERTIES; SEMICONDUCTING SELENIUM COMPOUNDS;

ANTIMONY COMPOUNDS;

EID: 84863227848     PISSN: 12932558     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.solidstatesciences.2012.06.003     Document Type: Article

References (72)

1. O. Madelung Semiconductory Other than Group IV Elements and III-V Compounds 1992 Springer Germany p. 50
2. E.A. El-Sayad, A.M. Moustafa, and S.Y. Marzouk Physica B 404 2009 1119 1127
3. J. Black, E.M. Conwell, L. Sigle, and C.W. Spencer J. Phys. Chem. Solids 2 1957 240 251
4. N.S. Platakis, and H.C. Gatos Phys. Status Solidi A 13 1972 K1 K4
5. K.Y. Rajapure, C.D. Lokhande, and C.H. Bhosele Thin Solid Films 311 1997 114 118
6. S.V. Forgue, R.R. Goodrich, and A.D. Cope RCA Rev. 12 1951 335 349
7. C. Ghash, and B.P. Varma Thin Solid Films 60 1979 61 65
8. J. Grigas, J. Meshkauskov, and A. Orhiukas Phys. Status Solidi (a) 37 1976 K39 K41
9. M.S. Ablova, A.A. Andreev, T.T. Dedegkaev, B.T. Melekh, A.B. Pevtsov, N.S. Shendel, and L.N. Shumilova Sov. Phys. Semicond.-USSR 10 1976 629 631
10. M.J. Chockalingam, N.N. Rao, K. Rangarajan, and C.V. Surganarayana J. Phys. D Appl. Phys. 3 1930 1641 1647
11. E. Montrimas, and A. Pazera Thin Solid Films 34 1976 65 68
12. J. George, and M.K. Radhakrishnan Solid States Commun. 33 1980 987 989
13. P. Bayliss, and W. Nowacki Z. Kristallogr. 135 1972 308 315
14. G.P. Voutsas, A.G. Papazoglu, and P.J. Rentzeperis Z. Kristallogr. 171 1985 261 268
15. R. Caracas, and X. Gonze Phys. Chem. Miner. 32 2005 295 300
16. T. Ben Nasr, H. Maghraoui-Meherzi, H. Ben Abdallah, and R. Bennaceur Phys. B: Phys. Condens. Matter 406 2011 287 292
17. N. Kuganathan E-J. Chem. 6 2009 S147 S152
18. J.W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133 A1138
19. D.M. Ceperley, and M.J. Adler Phys. Rev. Lett. 45 1980 566 569
20. P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048 5079
21. P. Ordejón, E. Artacho, and J.M. Soler Phys. Rev. B 53 1996 R10441 R10444
22. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal J. Phys. Condens. Matter 14 2002 2745 2779
23. O.F. Sankey, and D.J. Niklewsky Phys. Rev. B 40 1989 3979 3995
24. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993 2006
25. G. Kresse, and J. Hafner Phys. Rev. B 47 1994 558 561
26. G. Kresse, and J. Furthmuller Comput. Mater. Sci. 6 1996 15 50
27. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758 1775
28. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169 11186
29. P.E. Blochl Phys. Rev. B 50 1994 17953 17979
30. H.J. Monkhorst, and J.D. Pack Phys. Rev. B 13 1976 5188 5192
31. F.D. Murnaghan Proc. Natl. Acad. Sci. U.S.A 50 1944 244 247
32. A. Kyono, M. Kimata, M. Matsuhisa, Y. Migashita, and K. Okamoto Phys. Chem. Miner. 29 2002 254 260
33. D.O. Micke, and J.T. Mcmullan Z. Kristallogr. 142 1975 447 449
34. A.M. Salem, and M.S. Selim J. Phys. D.: Appl. Phys. 34 2001 12 17
35. X. Zheng, Y. Xie, L. Zhu, X. Jiang, Y. Jia, W. Song, and Y. Sun Inorg. Chem. 41 2002 455 461
36. Z. Hurych, D. Davis, D. Buczek, and C. Wood Phys. Rev. B 9 1974 4392 4404
37. E. Deligoz, H. Ozisik, K. Colakoglu, G. Surucu, and Y.O. Ciftci J. Alloys Compd. 509 2011 1711 1715
38. H. Ozisik, E. Deligoz, K. Colakoglu, and Y.O. Ciftci Comput. Mater. Sci. 50 2011 1057 1063
39. H. Ozisik, E. Deligoz, K. Colakoglu, and G. Surucu Phys. Status Solidi RRL 4 2010 347 349
40. E. Ateser, H. Ozisik, K. Colakoglu, and E. Deligoz Comput. Mater. Sci. 50 2011 3208 3212
41. D.C. Wallace Thermodynamics of Crystals Chap. 1, where finite Lagrangian strains ηij are discussed. In the case of infinitesimal strains these reduce to our εij of classical elasticity theory 1972 Wiley New York
42. Y. Le Page, and P. Saxe Phys. Rev. B 63 2001 174103.1 174103.8
43. O. Beckstein, J.E. Klepeis, G.L.W. Hart, and O. Pankratov Phys. Rev. B 63 2001 134112.1 134112.12
44. F. Birch Phys. Rev. 71 1947 809 824
45. W. Voigt Lehrbook der Kristallphysik Leipsig: Teubner 1928 p. 962
46. A.Z. Reuss Angew. Math. Mech. 9 1929 49 58
47. R. Hill Proc. Phys. Soc. London Sect. A 65 1952 349 354
48. K.B. Panda, and K.S.R. Chandran Acta Mater. 54 2006 1641 1657
49. P. Ravindran, L. Fast, P.A. Korzhavyi, B. Johansson, J. Wills, and O. Eriksson J. Appl. Phys. 84 1998 4891 4904
50. I.R. Shein, and A.L. Ivanovskii J. Phys. Condens. Matter 20 2008 415218.1 415218.9
51. S.F. Pogh Philos. Mag 45 1954 833 838
52. V.V. Bannikov, I.R. Shein, and A.L. Ivanovskii Phys. Status. Solidi. (RRL) 3 2007 89 91
53. H. Fu, D. Li, F. Peng, T. Gao, and X. Cheng Comput. Mater. Sci. 44 2008 774 778
54. V. Tvergaard, and J.W. Hutchinson J. Am. Chem. Soc. 71 1988 157 166
55. D.H. Chung, and W.R. Buessem F.W. Vahldiek, S.A. Mersol, Anisotropy in Single Crystal Refractory Compounds 1968 Plenum Press New York p. 217
56. I. Johnston, G. Keeler, R. Rollins, and S. Spicklemire Solids State Physics Simulations, the Consortium for Upperlevel Physics Software 1996 Wiley New York
57. O.L. Anderson J. Phys. Chem. Solids 24 1963 909 917
58. E. Schreiber, O.L. Anderson, and N. Soga Elastic Constants and Their Measurements 1973 McGraw-Hill New York
59. X.-Q. Chen, H. Niu, D. Li, and Y. Li Intermetallics 19 2011 1275 1281
60. F. Kosek, J. Tulka, and L. Štoura&ccaron Czech. J. Phys. 28 1978 325 330
61. G.-Y. Chen, B. Dneg, G.-B. Cai, T.-K. Zhang, W.-F. Dong, W.-X. Zhang, and A.-W. Xu J. Phys. Chem. C 112 2008 672 679
62. A.G. Vedeshwar J. Phys. France 5 1995 1161 1172
63. N. Tigau J. Phys. 53 2008 209 215
64. F.I. Ezeme, A.B.C. Ekwealor, P.U. Asogwa, P.E. Ugwuoke, C. Chigbo, and R.U. Osuji J. Phys. 31 2007 205 210
65. P. Arun, and A.G. Vedeshwar Thin Solid Films 335 1998 270 278
66. A.P. Torane, K.Y. Rajpure, and C.H. Bhosale Mater. Chem. Phys. 61 1999 219 222
67. Y. Rodriguez-Lazcano, Y. Pena, M.T.S. Nair, and P.K. Nair Thin Solid Films 493 2005 77 82
68. Z.H. Levine, and D.C. Allan Phys. Rev. Lett. 63 1989 1719 1722
69. H.R. Philipp, and H. Ehrenreich Phys. Rev. 129 1963 1550 1560
70. O.V. Kovalev Representations of the Crystallographic Space Groups. Irreducible Representations Induced Representations and Corepresentations 1965 Gordon and Breach Amsterdam
71. L. Marton Rev. Mod. Phys. 28 1956 172 183
72. Landolt-Börnstein Database III/41C: Non Tetrahedrally Bounded Elements and Binary Compounds 2004 Springer Berlin