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First‐principles study of NaCdF 3
Author(s) -
Akkus Harun,
Erdinc Bahattin
Publication year - 2009
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.200945012
Subject(s) - refractive index , molar absorptivity , brillouin zone , attenuation coefficient , local density approximation , band gap , photon energy , chemistry , electronic band structure , dielectric , optics , absorption (acoustics) , photon , condensed matter physics , molecular physics , density functional theory , physics , computational chemistry , quantum mechanics
The electronic structure, density of states and linear optical properties of NaCdF 3 are studied using density functional methods in the local density approximation (LDA) and the generalized gradient approximation (GGA). The calculated band structure of NaCdF 3 shows a direct band gap at the Γ‐point in the Brillouin zone. The structural optimization of NaCdF 3 is performed using the LDA and the GGA. The calculated structural optimization of NaCdF 3 is compared with previous results and is found to be in good agreement with those results. The optical spectra of NaCdF 3 in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function as a function of the photon energy and hence optical constants such as refractive index, energy loss for volume and surface, extinction coefficient, reflectivity and absorption coefficient have been calculated. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)