Band gap calculations of the semiconductor BNxP1-x using modified Becke-Johnson approximation

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16 Citations (Scopus)


In this work, the electronic properties of BN, BP and BNxP 1-x compounds have been investigated by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FP-LAPW). The (FP-LAPW) method was used within the density functional theory (DFT) along with the Engel-Vosko and Becke-Johnson exchange correlation potential. The energy bands along high symmetry directions, the density of states and bowing distributions are calculated. The results have been discussed in terms of previously existing experimental and theoretical data, and comparisons with similar compounds have been made. Analysis of band structure suggests direct and pseudo-direct band gaps for both compounds.

Original languageEnglish
Pages (from-to)151-156
Number of pages6
JournalJournal of Alloys and Compounds
Publication statusPublished - 2013


  • Band structure
  • Density of states
  • High symmetry points

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry


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