Ab initio study of structural and electronic properties of III-arsenide binary compounds

作者：Ahmed Rashid^*; Javad Hashemifar S; Akbarzadeh Hadi; Ahmed MaIsood; Fazal e Aleem

来源：Computational Materials Science, 2007, 39(3): 580-586.

DOI：10.1016/j.commatsci.2006.08.014

• WIEN2k
• density functional theory
• electronic band structure
• semiconductor compounds
• III-V compounds
• FP-LAPW
• bandgap

A density-functional theory study of structural and electronic properties of III-arsenide compounds BAs, AlAs, GaAs and InAs, is presented. For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, its pressure derivative, and cohesive energy. The electronic band structure of these compounds have been calculated by using the above two approximations as well as another form of GGA, proposed by Engel and Vosko (GGA-EV). The results obtained for structural and electronic properties are compared with experimental data and other computational work. It has been found that the energy bands with all these approximations are similar except band gap values. It has also been found that our results with LDA, GGA and GGA-EV are in good agreement with other computational work wherever these are available. Our results in general are also in agreement with the experimental values.

• 出版日期2007-5