ELECTRONIC AND VIBRATIONAL STRUCTURES OF BeC–V2 PNICTIDES

Abstract: Electronic and vibrational structures of hypothetical crystals BeC–V2 (V = N, P, As, Sb) with chalcopyrite structure are studied. Energy and phonon band spectra, valence electron deformation density maps, frequencies of optical vibrations, elastic constants, elastic moduli, microhardnesses, and Grüneisen parameters are calculated within the generalized-gradient approximation (GGA). The changes of energy band spectra, valence electron deformation density maps, and frequency spectra due to the role of carbon atoms in C–V bonds are revealed. © 2021, Pleiades Publishing, Ltd.