Lattice dynamics of the mixed semiconductors (Be,Zn)Se from first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 71, Issue 11, 2005, Pages

  Postnikov, A V ^a,b   Pagès, Olivier ^c   Hugel, Joseph ^c  

^a INSTITUTE OF METAL PHYSICS   (Russian Federation)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

^c UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; SELENIUM DERIVATIVE; ZINC;

ANALYTIC METHOD; ARTICLE; ATOM; CALCULATION; CHEMICAL BOND; CONCENTRATION (PARAMETERS); CRYSTAL; ELECTRON; EXPERIMENTATION; LEISURE; MICROSCOPY; PHONON; RAMAN SPECTROMETRY; SEMICONDUCTOR; VIBRATION;

EID: 20044364246     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.71.115206     Document Type: Article

References (34)

1. C. Chauvet, E. Tournié, and J.-P. Faurie, Phys. Rev. B 61, 5332 (2000).
2. O. Pagès, M. Ajjoun, D. Bormann, C. Chauvet, E. Tournié, and J. P. Faurie, Phys. Rev. B 65, 035213 (2002).
3. O. Pagès, M. Ajjoun, T. Tite, D. Bormann, E. Tournié, and K. C. Rustagi, Phys. Rev. B 70, 155319 (2004).
4. A. V. Postnikov, O. Pagès, T. Tite, M. Ajjoun, and J. Hugel, Phase Transitions 78, 219 (2005).
5. P. S. Branicio, R. K. Kalia, A. Nakano, J. P. Rino, F. Shimojo, and P. Vashishta, Appl. Phys. Lett. 82, 1057 (2003).
6. M.-H. Tsai, F. C. Peiris, S. Lee, and J. K. Furdyna, Phys. Rev. B65, 235202 (2002).
7. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002).
8. D. Sánchez-Portal, E. Artacho, and J. M. Soler, J. Phys.: Condens. Matter 8, 3859 (1996).
9. J. Junquera, Ó. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001).
10. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
11. D. J. Singh, Planewaves, Pseudopotentials and the LAPW Method (Kluwer Academic, Boston, 1994).
12. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, computer code WIEN2k, Vienna University of Technology, 2001, improved and updated Unix version of the original copyrighted WIEN code, which was published by P. Blaha, K. Schwarz, P. Sorantin, and S. B. Trickey, Comput. Phys. Commun. 59, 339 (1990), URL http://www.wien2k.at
13. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
14. G.-D. Lee, M. H. Lee, and J. Ihm, Phys. Rev. B 52, 1459 (1995).
15. B. K. Agrawal, P. S. Yadav, and S. Agrawal, Phys. Rev. B 50, 14881 (1994).
16. A. Fleszar and W. Hanke, Phys. Rev. B 62, 2466 (2000).
17. A. Fleszar, Phys. Rev. B 64, 245204 (2001).
18. W. Luo, S. Ismail-Beigi, M. L. Cohen, and S. G. Louie, Phys. Rev. B 66, 195215 (2002).
19. A. Muñoz, P. Rodríguez-Hernández, and A. Mujica, Phys. Rev. B 54, 11 861 (1996).
20. M. González-Díaz, P. Rodríguez-Hernández, and A. Muñoz, Phys. Rev. B 55, 14 043 (1997).
21. B. Hennion, F. Moussa, G. Pepy, and K. Kunc, Phys. Lett. 36A, 376 (1971).
22. H. M. Tutuncu, J. S. Tse, and G. P. Srivastava, in Phonons in Condensed Materials, edited by S. P. Sanyal and R. K. Singh (Allied, New Delhi, 2004), pp. 38-42.
23. S. Doyen-Lang, O. Pagès, L. Lang, and J. Hugel, Phys. Status Solidi B 229, 563 (2002).
24. D. Stauffer and A. Aharony, Introduction to Percolation Theory (Taylor & Francis, London, 2001).
25. L. Bellaiche, S.-H. Wei, and A. Zunger, Phys. Rev. B 54, 17 568 (1996).
26. O. Pagès, M. Ajjoun, J. P. Laurenti, D. Bormann, C. Chauvet, E. Tournié, and J. P. Faurie, Appl. Phys. Lett. 77, 519 (2000).
27. The reason is that only a limited number of vibration frequencies is represented in the supercell, and only the weight of different modes but not their frequencies may change in the projection on different q. For instance, there are not enough modes corresponding to the gradual rise of acoustical branches towards the zone boundary. As a consequence, the phonon DOS plotted in the (q, ω) domain shows a steplike rather than smooth change.
28. Semiconductors. Physics of II-VI and I-VII Compounds, edited by K.-H. Hellwege and O. Madelung, Landolt-Börnstein, New Series, Group III, Vol. 17, pt. 6 (Springer, Berlin, 1972).
29. B. H. Lee, J. Appl. Phys. 41, 2988 (1970).
30. M. Szybowicz, M. Kozielski, F. Firszt, S. Lȩgowski, and H. MȩczyÒska, Cryst. Res. Technol. 38, 359 (2003).
31. H. Luo, K. Ghandehari, R. G. Greene, A. L. Ruoff, S. S. Trail, and F. J. DiSalvo, Phys. Rev. B 52, 7058 (1995).
32. B.-H. Cheong, C. H. Park, and K. J. Chang, Phys. Rev. B 51, 10 610 (1995).
33. L. Muratov, S. Little, Y. Yang, B. R. Cooper, T. H. Myers, and J. M. Wills, Phys. Rev. B 64, 035206 (2001).
34. A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999), code available from http://www.xcrysden.org