"

Cookies ussage consent

I agree.

Our site saves small pieces of text information (cookies) on your device in order to deliver better content and for statistical purposes. You can disable the usage of cookies by changing the settings of your browser. By browsing our site without changing the browser settings you grant us permission to store that information on your device.

Theoretical study of structural, electronic, optical and Thermodynamic properties of AlP, InP and AlAs compounds

ALI BENTOUAF1,* , TARIK OUAHRANI2, MOHAMMED AMERI1, REZKI MEBSOUT3, DJELLOUL HACHEMANE1

Affiliation

  1. Laboratory physico chemistry of advanced materials, University of Djillali Liabes, BP 89, Sidi Bel Abbes, 22000, Algeria
  2. Laboratoire de Physique Théorique, Université de Tlemcen, 13000 Tlemcen, Algeria
  3. Laboratoire de Modélisation et de Simulation en Sciences des Matériaux Université Djillali Liabès, Sidi Bel Abbes, Algerie

Abstract

A theoretical study of structural, electronic, optical and thermodynamic properties of AlP, InP and AlAs compounds is presented; using the full -potential linear muffin-tin orbital (FP-LMTO) method within density functional theory (DFT). In this approach, the generalized gradient approximation (GGA) was used for the exchange-correlation potential calculation. The groundstate properties are determined for the bulk materials (AlP, InP and AlAs) in cubic phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement.The calculated lattice constants scale linearly with composition (Vegard’s law). The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers. In addition, to (FP-LMTO) method, the composition dependence of the refractive index was studied by Reedy and Nazeer model. The thermodynamic stability of these alloys was investigated by calculating the excess enthalpy of mixing Hm as well as the phase diagram..

Keywords

FP-LMTO, DFT, Optical properties, Critical temperature.

Citation

ALI BENTOUAF, TARIK OUAHRANI, MOHAMMED AMERI, REZKI MEBSOUT, DJELLOUL HACHEMANE, Theoretical study of structural, electronic, optical and Thermodynamic properties of AlP, InP and AlAs compounds, Optoelectronics and Advanced Materials - Rapid Communications, 7, 9-10, September-October 2013, pp.659-666 (2013).

Submitted at: Jan. 27, 2013

Accepted at: Sept. 18, 2013