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First‐Principles Calculation of Optical Properties: Application to Embedded Ge and Si Dots
Author(s) -
Weissker H.C.,
Furthmüller J.,
Bechstedt F.
Publication year - 2001
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/(sici)1521-3951(200104)224:3<769::aid-pssb769>3.0.co;2-m
Subject(s) - pseudopotential , sapphire , dielectric function , ab initio , materials science , nanocrystal , semiconductor , quantum dot , plane wave , ab initio quantum chemistry methods , absorption (acoustics) , dielectric , condensed matter physics , molecular physics , atomic physics , optoelectronics , nanotechnology , chemistry , physics , optics , quantum mechanics , laser , molecule , composite material
Abstract We calculate both the imaginary and real part of the dielectric function for Ge and Si dots embedded in cubic SiC and other wide‐gap semiconductors simulated by a hydrogen coverage. Nanocrystals of up to 239 atoms are studied using supercells of nominally 512 atoms. Ab‐initio electronic structure calculations are performed in the independent‐particle approximation and using a pseudopotential‐plane‐wave code. Absorption spectra are studied in dependence on the dot size. The results are compared with recent measurements, e.g. for Ge nanocrystals in sapphire.