Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb

Computational Materials Science

Volumn 50, Issue 3, 2011, Pages 886-892

  Reshak, Ali H ^a,b   Ouahrani, T ^c   Khenata, R ^d,e   Otero De La Roza, A ^f   Luana V ^f   Baltache, H ^d  

^a UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^b UNIVERSITY MALAYSIA PERLIS   (Malaysia)

^c Preparatory School in Science and Technology   (Algeria)

^d UNIVERSITÉ DE MASCARA   (Algeria)

^e KING SAUD UNIVERSITY   (Saudi Arabia)

^f UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Chalcopyrite; Electronic properties; FP LAPW; Linear and nonlinear optical properties

Indexed keywords

CALCULATIONS; CARRIER CONCENTRATION; CHEMICAL BONDS; COPPER COMPOUNDS; ELECTRON DENSITY MEASUREMENT; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; ENERGY DISSIPATION; GALLIUM ALLOYS; HARMONIC GENERATION; NONLINEAR OPTICS; REFRACTIVE INDEX; SEMICONDUCTOR ALLOYS;

CHALCOPYRITE; DIELECTRIC FUNCTIONS; ELECTRON ENERGY LOSS; EQUILIBRIUM GEOMETRIES; FP-LAPW; LINEAR AND NONLINEAR OPTICAL PROPERTIES; LINEAR OPTICAL PROPERTIES; NON-LINEAR OPTICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 78650697876     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.10.026     Document Type: Article

References (56)

1. A.H. Reshak, S. Auluck, and I.V. Kityk Phys. Rev. B 75 2007 245120
2. J. Zhuang, L. Yan, C. Liu, and Z. Su Eur. J. Inorg. Chem. 2009 2009 2529
3. J.L. Shay, and J.H. Wernik Ternary Chalcopyrite Semiconductors: Growth, Electronic Properties and Applications 1974 Pergamon Press Oxford, UK
4. A.H. Reshak, PMC-Physics B 1 (2008) 12.
5. A.H. Reshak (Ed.), Advances in Condensed Matter Physics, Signpost, Kerala, India.
6. E.E. Foos, R.J. Jouet, R.L. Wells, A.L. Rheingold, and L.M. Liable-Sands J. Organomet. Chem. 582 1999 45
7. S. Wagner, J.L. Shy, P. Migliorato, and H.M. Kasper Appl. Phys. Lett. 25 1974 434
8. L.L. Kazmerski, and Y.J. Jund J. Vac. Sci. Technol. 14 1977 769
9. J.L. Shay, L.M. Schiavone, E. Buehier, and J.H. Wernick J. Appl. Phys. 43 1972 2805
10. J. Pesetto, and G.B. Stringfellow J. Cryst. Growth 62 1981 1
11. Y.E. Ihm, N. Otsuka, J. Klem, and H. Morkoc Appl. Phys. Lett. 51 1987 2013
12. H.R. Jen, M.J. Cherng, and G.B. Stringfellow Appl. Phys. Lett. 48 1986 1603
13. L.K. Teles, L.G. Ferreira, L.M.R. Scolfaro, and J.R. Leite Phys. Rev. B 69 2004 245317
14. P. Bogusławski, and A. Baldereschiv Phys Rev B 31 1989 8055
15. S.-H. Wei, L.G. Ferreira, and A. Zunger Phys. Rev. B 41 1990 8240
16. S.-H. Wei, L.G. Ferreira, J.E. Bernard, and A. Zunger Phys. Rev. B 42 1990 9622
17. C.-Y. Yeh, A.-B. Chen, and A. Sher Phys. Rev. B 43 1991 9138
18. J.E. Bernard, L.G. Ferreira, S.-H. Wei, and A. Zunger Phys. Rev. B 38 1988 6338
19. T. Ouahrani, A. Otero-de-la-Roza, R. Khenata, V. Luaña, and B. Amrani Comput. Mater. Sci. 47 2010 655
20. A.H. Reshak Eur. Phys. J. B 47 2005 503 508
21. T. Ouahrani, A.H. Reshak, A. Otero de la Roza, M. Mebrouki, V. Luaña, and R. Khenata Eur. Phys. J. B 72 2009 361
22. G.K.H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt, and L. Nordström Phys. Rev. B 64 2001 195134
23. K. Schwarz, P. Blaha, and G.K.H. Madsen Comput. Phys. Commun. 147 2002 71
24. D.E. Aspnes Phys. Rev. B 6 1972 4648
25. J.E. Sipe, and E. Ghahramani Phys. Rev. B 48 1993 11705
26. C. Aversa, and J.E. Sipe Phys. Rev. B 52 1995 14636
27. P. Blaha, K. Schwarz, G.K.H. Madsen, D.Kvasnicka, J. Luitz Wien2k, An Augmented Plane Wave Plus Local Orbitals Program for Crystal Properties, Vienna University of Technology, Vienna, Austria, 2001.
28. A. Otero-de-la Roza, and V. Luaña Comput. Phys. Commun. 108 2009 800
29. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
30. P.E. Blöchl, O. Jepsen, and O.K. Anderson Phys. Rev. B 49 1994 16223
31. F.D. Murnaghan Proc. Natl. Acad. Sci. USA 30 1944 244
32. A.H. Reshak, R. Khenata, I.V. Kityk, K.J. Plucinski, and S. Auluck J. Phys. Chem. 113 2009 5803
33. S.N. Rashkeev, W.R.L. Lambrecht, and B. Segall Phys. Rev. B 57 1998 3905
34. P. Dufek, P. Blaha, and K. Schwarz Phys. Rev. B 50 1994 7279
35. E. Engel, and S.H. Vosko Phys. Rev. B 47 1993 13164
36. S. Laksari, A. Chahed, N. Abbouni, O. Benhelal, and B. Abbar Comput. Mater. Sci. 38 2006 223
37. R. Ahuja, S. Auluck, O. Eriksson, J.M. Wills, and B. Johansson Sol. Energy Mater. Sol. Cells 53 1998 357
38. J.E. Jaffe, and A. Zunger Phys. Rev. B 28 1983 5822
39. J.E. Jaffe, and A. Zunger Phys. Rev. B 29 1984 882
40. R.M. Cohen, M.J. Cherng, R.E. Benner, and G.B. Stringfellow J. Appl. Phys. 57 1985 4817
41. D. Teng, J. Shen, K.E. Newman, and B.-L. Gu J. Phys. Chem. Solids 30 1991 1109
42. R.F.W. Bader Atoms in Molecules. A Quantum Theory 1990 Oxford UP Oxford, UK
43. A. Otero-de-la-Roza, M.A. Blanco, A. Martín Pendás, and V. Luaña Comput. Phys. Commun. 180 2009 157
44. A. Martín Pendás, A. Costales, and V. Luaña Phys. Rev. B 55 1997 4275
45. P. Mori-Sanchez, A. Martín Pendás, and V. Luaña J. Am. Chem. Soc. 124 2002 14721
46. C. Ambrosch-Draxl, J.O. Sofo, e-print arXiv: cond-mat/0402523.
47. H.Z. Tributsch Naturforsch 32A 1977 972
48. B.F. Levine Phys. Rev. B 7 1973 2600 (and references therein)
49. A.H. Reshak, S. Auluck, and I.V. Kityk Curr. Opin. Solid State Mater. Sci. 12 2009 14
50. M. Fox Optical Properties of Solids 1972 Academic Press New York
51. A.H. Reshak, S. Auluck, and I.V. Kityk J. Solid State Chem. 181 2008 789
52. A.H. Reshak, PhD thesis, Indian Institute of Technology, Roorkee, India, 2005.
53. S.N. Rashkeev, W.R.L. Lambrecht, and B. Segall Phys. Rev. B 57 1998 9705
54. S. Sharma, J.K. Dewhurst, and C. Ambrosch-Draxl Phys. Rev. B 67 2003 165332
55. J.L.P. Hughes, and J.E. Sipe Phys. Rev. B 53 1996 10751
56. S. Levcenko, N.N. Syrbu, V.E. Tezlevan, E. Arushanov, S. Doka-Yamigno, Th. Schedel-Niedrig, and M. Ch. Lux-Steiner J. Phys: Condens. Matter 19 2007 456222