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Interband transitions of wide‐band‐gap ternary pnictide BeCN 2 in the chalcopyrite structure
Author(s) -
Chiker F.,
Abbar B.,
Bouhafs B.,
Ruterana P.
Publication year - 2004
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200301881
Subject(s) - pnictogen , ternary operation , band gap , electronic band structure , direct and indirect band gaps , chalcopyrite , lattice constant , condensed matter physics , reflectivity , spectral line , materials science , chemistry , crystallography , diffraction , optics , physics , superconductivity , quantum mechanics , copper , computer science , metallurgy , programming language
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 BeCN 2 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)