DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects

A. P. Othman, Geri Kibe Gopir, Hamizah Basri

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

A computational study using the density fuctional through linear augmented plane wave (LAPW) and gradient generalized approximation (GGA) methods on the electronic properties of cadmium telluride (CdTe) in two modes namely with relativistic effect and non-relativistic effect is presented. Two electronic properties were obtained and compared between the computation with and without the relativistic effects. Firstly, plots of density of states were produced which were for the total CdTe. The total DOS showed that the conduction band was dominated by the states of Te atom, whereas the valence band is dominated by the states of Cd atom. Secondly, the total band structure plot obtained showed that the direct energy band gap, E g calculated value with relativistic effect was about 1.0 eV while the non-relativistic effect value was 1.8 eV.

Original languageEnglish
Title of host publicationAdvanced Materials Research
Pages357-361
Number of pages5
Volume501
DOIs
Publication statusPublished - 2012
Event26th Regional Conference on Solid State Science and Technology, RCSSST 2011 - Seremban, Negeri Sembilan
Duration: 22 Nov 201124 Nov 2011

Publication series

NameAdvanced Materials Research
Volume501
ISSN (Print)10226680

Other

Other26th Regional Conference on Solid State Science and Technology, RCSSST 2011
CitySeremban, Negeri Sembilan
Period22/11/1124/11/11

Fingerprint

Cadmium telluride
Discrete Fourier transforms
Electronic properties
Band structure
DOS
Atoms
Valence bands
Conduction bands
Energy gap

Keywords

  • Density Functional Theory
  • Density of states
  • Energy bands
  • Relativistic effects

ASJC Scopus subject areas

  • Engineering(all)

Cite this

Othman, A. P., Gopir, G. K., & Basri, H. (2012). DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects. In Advanced Materials Research (Vol. 501, pp. 357-361). (Advanced Materials Research; Vol. 501). https://doi.org/10.4028/www.scientific.net/AMR.501.357

DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects. / Othman, A. P.; Gopir, Geri Kibe; Basri, Hamizah.

Advanced Materials Research. Vol. 501 2012. p. 357-361 (Advanced Materials Research; Vol. 501).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Othman, AP, Gopir, GK & Basri, H 2012, DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects. in Advanced Materials Research. vol. 501, Advanced Materials Research, vol. 501, pp. 357-361, 26th Regional Conference on Solid State Science and Technology, RCSSST 2011, Seremban, Negeri Sembilan, 22/11/11. https://doi.org/10.4028/www.scientific.net/AMR.501.357
Othman AP, Gopir GK, Basri H. DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects. In Advanced Materials Research. Vol. 501. 2012. p. 357-361. (Advanced Materials Research). https://doi.org/10.4028/www.scientific.net/AMR.501.357
Othman, A. P. ; Gopir, Geri Kibe ; Basri, Hamizah. / DFT applications in characterizing electronic properties of cadmium telluride with relativistic effects. Advanced Materials Research. Vol. 501 2012. pp. 357-361 (Advanced Materials Research).
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