PL EN


Preferences help
enabled [disable] Abstract
Number of results
Journal
2010 | 8 | 5 | 782-788
Article title

First-principles study of electronic and optical properties of BaS, BaSe and BaTe

Content
Title variants
Languages of publication
EN
Abstracts
EN
The optimized crystal structure, energy band structures, density of states (DOS) and optical properties of BaX (X=S, Se and Te) were investigated by the full potential linearized augmented plane wave plus local orbitals method (FP-LAPW+lo). The exchange-correlation potential was treated using the generalized gradient approximation (GGA). We have used also Engel and Vosko GGA (EV-GGA) formalism to improve the band gap results. The calculated results such as band gaps, dielectric constants and reflectivity spectra showed good agreement with the experimental data. The effect of the spin-orbit coupling (SOC) on the optical properties was also studied and found to be very small, especially in the low-energy region.
Publisher
Journal
Year
Volume
8
Issue
5
Pages
782-788
Physical description
Dates
published
1 - 10 - 2010
online
22 - 7 - 2010
References
  • [1] M. A. Haase, J. Qiu, J. M. DePuydt, H. Cheng, Appl. Phys. Lett. 59, 1272 (1991) http://dx.doi.org/10.1063/1.105472[Crossref]
  • [2] K. Toth, T. A. Pakkannen, P. Hirva, J. Muilu, Surf. Sci. 277, 395 (1992) http://dx.doi.org/10.1016/0039-6028(92)90779-6[Crossref]
  • [3] D. W. Mitchell et al., Phys. Rev. B 48, 16449 (1993) http://dx.doi.org/10.1103/PhysRevB.48.16449[Crossref]
  • [4] W. Luo, S. Ismail-Beigi, M. L. Cohen, S. G. Louie, Phys. Rev. B 66, 195215 (2002) http://dx.doi.org/10.1103/PhysRevB.66.195215[Crossref]
  • [5] A. Yamasaki, T. Fujiwara, Phys. Rev. B 66, 245108 (2002) http://dx.doi.org/10.1103/PhysRevB.66.245108[Crossref]
  • [6] V. Wagner et al., Phys. Status Solidi B 215, 87 (1999) http://dx.doi.org/10.1002/(SICI)1521-3951(199909)215:1<87::AID-PSSB87>3.0.CO;2-D[Crossref]
  • [7] D. Heciri et al., Comp. Mater. Sci 38, 609 (2007) http://dx.doi.org/10.1016/j.commatsci.2006.04.003[Crossref]
  • [8] A. Pourghazi, M. Dadsetani, Physica B 370, 35 (2005) http://dx.doi.org/10.1016/j.physb.2005.08.032[Crossref]
  • [9] R. Khenata et al., Physica B 371, 12 (2006) http://dx.doi.org/10.1016/j.physb.2005.08.046[Crossref]
  • [10] R. Pandey, S. Sivaraman, J. Phys. Chem. Solids 52, 211 (1991) http://dx.doi.org/10.1016/0022-3697(91)90066-9[Crossref]
  • [11] K. L. Heng, S. J. Chua, P. Wu, Chem. Mater 12, 1648 (2000) http://dx.doi.org/10.1021/cm9906194[Crossref]
  • [12] T. A. Grzybowski, A. L. Ruoff, Phys. Rev. Lett. 53, 489 (1984) http://dx.doi.org/10.1103/PhysRevLett.53.489[Crossref]
  • [13] G. Kalpana, B. Palanivel, M. Rajagopalan, Phys. Rev. B 50, 12318 (1994) http://dx.doi.org/10.1103/PhysRevB.50.12318[Crossref]
  • [14] K. Syassen, N. E. Christensen, H. Winzen, Phys. Rev. B 35, 4052 (1987) http://dx.doi.org/10.1103/PhysRevB.35.4052[Crossref]
  • [15] Y. Kaneko, K. Morimoto, T. Koda, J. Phys. Soc. Jpn. 51, 2247 (1982) http://dx.doi.org/10.1143/JPSJ.51.2247[Crossref]
  • [16] Y. Kaneko, K. Morimoto, T. Koda, J. Phys. Soc. Jpn. 52, 4385 (1983) http://dx.doi.org/10.1143/JPSJ.52.4385[Crossref]
  • [17] G. Q. Lin, H. Gong, P. Wu, Phys. Rev. B 71, 085203 (2005) http://dx.doi.org/10.1103/PhysRevB.71.085203[Crossref]
  • [18] P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kavanicka, J. Luitz, WIEN2K, An augmented plane wave plus local orbitals program for calcualting crystal properties (Vienna University of Technology, Austria, 2001)
  • [19] J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) http://dx.doi.org/10.1103/PhysRevLett.77.3865[Crossref]
  • [20] C. Ambrosch-Draxl, J. O. Sofo, arXiv:condmat/0402523v1
  • [21] C. Ambrosch-Draxl, J. O. Sofo, Comput. Phys. Commun 175, 1 (2006) http://dx.doi.org/10.1016/j.cpc.2006.03.005[Crossref]
  • [22] Y. Kaneko, T. Koda, J. Cryst. Growth 86, 72 (1988) http://dx.doi.org/10.1016/0022-0248(90)90701-L[Crossref]
  • [23] R. J. Zollweg, Phys. Rev. 111, 113 (1958) http://dx.doi.org/10.1103/PhysRev.111.113[Crossref]
  • [24] A. E. Carlsson, J. W. Wilkins, Phys. Rev. B 29, 5836 (1984) http://dx.doi.org/10.1103/PhysRevB.29.5836[Crossref]
  • [25] I. B. S. Banu et al., Int. J. Mod. Phys. B 12, 1709 (1998) http://dx.doi.org/10.1142/S0217979298000934[Crossref]
  • [26] M. Dadsetani, A. Pourghazi, Phys. Rev. B 73, 195102 (2006) http://dx.doi.org/10.1103/PhysRevB.73.195102[Crossref]
  • [27] R. Ahuja, O. Eriksson, B. Johansson, S. Auluck, J. M. Wills, Phys. Rev. B 54, 10419 (1996) http://dx.doi.org/10.1103/PhysRevB.54.10419[Crossref]
  • [28] P. Ravindran et al., Phys. Rev. B 56, 6851 (1997) http://dx.doi.org/10.1103/PhysRevB.56.6851[Crossref]
  • [29] P. Dufek, P. Blaha, K. Schwarz. Phys. Rev. B 50, 7279 (1994) http://dx.doi.org/10.1103/PhysRevB.50.7279[Crossref]
  • [30] E. Engel, S. H. Vosko, Phys. Rev. B 47, 13164 (1993) http://dx.doi.org/10.1103/PhysRevB.47.13164[Crossref]
  • [31] R. Dalven, Phys. Rev. B 8, 6033 (1973) http://dx.doi.org/10.1103/PhysRevB.8.6033[Crossref]
  • [32] F. Kootstra, P. L. de Boeij, J. G. Snijders, Phys. Rev. B 62, 7071 (2000) http://dx.doi.org/10.1103/PhysRevB.62.7071[Crossref]
  • [33] M. E. Lines, Phys. Rev. B 41, 3372 (1990) http://dx.doi.org/10.1103/PhysRevB.41.3372[Crossref]
  • [34] D. R. Penn, Phys. Rev. 128, 2093 (1962) http://dx.doi.org/10.1103/PhysRev.128.2093[Crossref]
Document Type
Publication order reference
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-009-0154-1
Identifiers
JavaScript is turned off in your web browser. Turn it on to take full advantage of this site, then refresh the page.