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Keywords:

  • 71.15.Mb;
  • 71.20.Nr;
  • 78.20.Ci

Abstract

Equilibrium lattice constants, bulk modulus, electronic band structure, and different optical transitions calculated by means of the full potential linearized augmented plane wave method are presented for BeCN2 in the chalcopyrite structure. Analysis of the band structure suggests a pseudo-direct band gap, which refers to an indirect band gap in binary compounds. We also discuss the relationships of the principal band gaps of the c-BN zinc-blende analogs. We investigate the assignment of the different optical transitions that are discussed in more detail from the reflectivity spectra. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)