SCIRP Mobile Website
Paper Submission

Why Us? >>

  • - Open Access
  • - Peer-reviewed
  • - Rapid publication
  • - Lifetime hosting
  • - Free indexing service
  • - Free promotion service
  • - More citations
  • - Search engine friendly

Free SCIRP Newsletters>>

Add your e-mail address to receive free newsletters from SCIRP.

 

Contact Us >>

WhatsApp  +86 18163351462(WhatsApp)
   
Paper Publishing WeChat
Book Publishing WeChat
(or Email:book@scirp.org)

Article citations

More>>

Kohn, W. and Sham, L.J. (1965) Self-Consistent Equations including Exchange and Correlation Effects. Physical Review, 140, A1133-A1138. http://dx.doi.org/10.1103/PhysRev.140.A1133

has been cited by the following article:

  • TITLE: Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory

    AUTHORS: J. A. Owolabi, M. Y. Onimisi, S. G. Abdu, G. O. Olowomofe

    KEYWORDS: FHI-Aims, Local Density Approximation, Band Structure, Energy Band Gap, Density of State, Gallium Arsenide, and Aluminium Arsenide

    JOURNAL NAME: Computational Chemistry, Vol.4 No.3, July 5, 2016

    ABSTRACT: This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].