Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X = O, S, Se, Te)

Journal of Alloys and Compounds

Volumn 471, Issue 1-2, 2009, Pages 492-497

  Yu, You ^a   Zhou, Jingjing ^a   Han, Huilei ^a   Zhang, Chuanyu ^a   Cai, Tuo ^a   Song, Chengqun ^a   Gao, Tao ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

DFPT; Dielectric properties; Linear response approach

Indexed keywords

CERAMIC CAPACITORS; DIELECTRIC PROPERTIES; FREQUENCY RESPONSE; PHONONS; SEMICONDUCTING ZINC COMPOUNDS; TELLURIUM COMPOUNDS; TIME VARYING SYSTEMS; WAVE FUNCTIONS; ZINC; ZINC OXIDE; ZINC SULFIDE;

A PLANES; AB INITIO STUDIES; AB-INITIO CALCULATIONS; BORN EFFECTIVE CHARGES; DENSITY-FUNCTIONAL THEORIES; DFPT; DIELECTRIC TENSORS; DIRECT APPROACHES; DYNAMICAL PROPERTIES; EXPERIMENTAL DATUM; LINEAR-RESPONSE APPROACH; PHONON CALCULATIONS; PHONON FREQUENCIES; SUPERCELL CALCULATIONS; WAVE VECTORS; ZINC BLENDES; ZNO;

DENSITY FUNCTIONAL THEORY;

EID: 60849089923     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2008.04.039     Document Type: Article

References (53)

1. Bredin J.L. Phys. Today 47 (1994) 5
2. Bredin J.L. Science 263 (1994) 487
3. Karazhanov S.Zh., Ravindran P., Kjekshus A., Fjellvåg H., and Svensson B.G. Phys. Rev. B 75 (2007) 155104
4. Sadekar H.K., Deshpande N.G., Gudage Y.G., Ghosh A., Chavhan S.D., Gosavi S.R., and Sharma R. J. Alloys Compd. 453 (2008) 519
5. Yubuta K., Sato T., Nomura A., Haga K., and Shishido T. J. Alloys Compd. 436 (2007) 396
6. Van L.H., Hong M.H., and Ding J. J. Alloys Compd. 449 (2008) 207
7. Agrawal B.K., Yadav P.S., and Agrawal S. Phys. Rev. B 50 (1994) 14881
8. Serrano J., Romero A.H., Manjón F.J., Lauck R., Cardona M., and Rubio A. Phys. Rev. B 69 (2004) 094306
9. Sapra S., Shanthi N., and Sarma D.D. Arxiv: Condens Matter 0308048 August (v1) (2003) 4
10. Tsuchiya T., Ozaki S., and Adachi S. J. Phys.: Condens. Matter 15 (2003) 3717
11. Walter J.P., Cohen M.L., Petroff Y., and Balkanski M. Phys. Rev. B 1 (1970) 2661
12. Huang M.-Z., and Ching W.Y. Phys. Rev. B 47 (1993) 9446
13. Huang M.-Z., and Ching W.Y. Phys. Rev. B 47 (1993) 9464
14. Gangadharan R., Jayalakshmi V., Kalaiselvi J., Mohan S., Murugan R., and Palanivel B. J. Alloys Compd. 359 (2003) 22
15. El Haj Hassan F., and Akbarzadeh H. J. Alloys Compd. 433 (2007) 306
16. Khenata R., Bouhemadou A., Sahoun M., Reshak Ali.H., Baltache H., and Rabah M. Comput. Mater. Sci. 38 (2006) 29
17. Charifi Z., Baaziz H., and Reshak Ali.H. Phys. Status Solidi (b) 244 (2007) 3154
18. Baroni S., de Gironcoli S., and Dal Corso A. Rev. Mod. Phys. 73 (2001) 515
19. Parlinski K., Li Z.-.Q., and Kawazoe Y. Phys. Rev. Lett. 78 (1997) 4063
20. Kunc K., and Martin R.M. Phys. Rev. Lett. 48 (1982) 406
21. Giannozzi P., de Gironcoli S., Pavone P., and Baroni S. Phys. Rev. B 43 (1991) 7231
22. Gonze X., and Lee C. Phys. Rev. B 55 (1997) 10355
23. Gonze X., Beuken J.-M., Caracas R., Detraux F., Fuchs M., Rignanese G.-M., Sindic L., Verstraete M., Zerah G., Jollet F., Torrent M., Roy A., Mikami M., Ghosez Ph., Raty J.Y., and Allan D.C. Comput. Mater. Sci. 25 (2002) 478
24. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors, URL http://www.abinit.org.
25. Pickett W.E. Comput. Phys. Rep. 9 (1989) 115
26. Troullier N., and Martins J.L. Phys. Rev. B 43 (1991) 1993
27. Karch K., and Bechstedt F. Phys. Rev. B 56 (1997) 7404
28. Jaffe J.E., Snyder J.A., Lin Z., and Hess A.C. Phys. Rev. B 62 (2000) 1660
29. Jaffe J.E., and Hess A.C. Phys. Rev. B 48 (1993) 7903
30. Bragg W.H., and Darbyshire J.A. J. Meteorol. 6 (1954) 238
31. Schowalter M., Lamoen D., and Rosenauer A. Appl. Phys. Lett. 85 (2004) 4938
32. In: Weast R.C., Lide D.R., Astle M.J., and Beyer W.H. (Eds). CRC Handbook of Chemistry and Physics. 70th ed. (1990), Chemical Rubber, Boca Raton E-106, E-110
33. Postnikov A.V., Pagès O., and Hugel J. Phys. Rev. B 71 (2005) 115206
34. Inorganic Crystal Structure Database (Gmelin Institut, Karlsruhe, 2001).
35. In: Hellwege K.-H., and Madelung O. (Eds). Numerical Data and Functional Relationships in Science and Technology, Landolt-Börnstein, New Series, Group III Vols. 17a and 22s (1982), Springer, New York
36. Choudhury N., Wu Z.G., Walter E.J., and Cohen R.E. Phys. Rev. B 71 (2005) 125134
37. Karch K., Wagner J.-M., and Bechstedt F. Phys. Rev. B 57 (1998) 7043
38. Pick R., Cohen M.H., and Martin R.M. Phys. Rev. B 1 (1970) 910
39. Van vechten J.A. Phys. Chem. Solids 24 (1963) 1543
40. Kitamura M., Muramatsu S., and Harrison W.A. Phys. Rev. B 46 (1992) 1351
41. Reshak A.H., and Auluck S. Phys. B 388 (2007) 34
42. Kootstra F., de Boeij P.L., and Snijders J.G. Phys. Rev. B 62 (2000) 7071
43. Lambrecht W.R.L., and Segall B. Phys. Rev. B 40 (1989) 7793
44. Bennetto J., and Vanderbilt D. Phys. Rev. B 53 (1996) 15417
45. Di Ventra M., and Fernández P. Phys. Rev. B 56 (1997) 12698
46. Chang I.F., and Mitra S.S. Phys. Rev. 172 (1968) 924
47. Mitra S.S., Brafman O., Daniels W.B., and Crawford R.K. Phys. Rev. B 186 (1969) 942
48. Brafman O., and Mitra S.S. Phys. Rev. 171 (1968) 931
49. Vagelatos N., Wehe D., and King J.S. J. Chem. Phys. 60 (1974) 3613
50. Pagès O., Ajjoun M., Laurenti J.P., Bormann D., Chauvet C., Tournié E., and Faurie J.P. Appl. Phys. Lett. 77 (2000) 519
51. Szybowicz M., Kozielski M., Firszt F., Le ̧gowski S., and Me ̧czyñska H. Cryst. Res. Technol. 38 (2003) 359
52. Hennion B., Moussa F., Pepy G., and Kunc K. Phys. Lett. A 36 (1971) 376
53. Peterson D.L., Petrou A., Giriat W., Ramdas A.K., and Rodriguez S. Phys. Rev. B 33 (1986) 1160