TY - JOUR
T1 - Ab initio calculation of optical properties with excitonic effects in wurtzite InxGa1-xN and InxAl1-xN alloys
AU - De Carvalho, Luiz Cláudio
AU - Schleife, André
AU - Furthmüller, Jürgen
AU - Bechstedt, Friedhelm
PY - 2013/5/31
Y1 - 2013/5/31
N2 - By combining modern many-body approaches with a cluster expansion scheme, frequency-dependent dielectric functions including excitonic and local-field effects are computed for wurtzitic group-III nitride alloys with varying composition x. The quasiparticle electronic structure required to construct the quasielectron-quasihole pair Hamiltonian for each cluster is approximated using a LDA+U+Δ approach. Two different cluster statistics are employed to perform configurational averages for the frequency-dependent complex dielectric functions. Comparing the resulting composition dependence of peak positions and intensities to experimental data allows conclusions regarding the distribution of the group-III cations in the alloys.
AB - By combining modern many-body approaches with a cluster expansion scheme, frequency-dependent dielectric functions including excitonic and local-field effects are computed for wurtzitic group-III nitride alloys with varying composition x. The quasiparticle electronic structure required to construct the quasielectron-quasihole pair Hamiltonian for each cluster is approximated using a LDA+U+Δ approach. Two different cluster statistics are employed to perform configurational averages for the frequency-dependent complex dielectric functions. Comparing the resulting composition dependence of peak positions and intensities to experimental data allows conclusions regarding the distribution of the group-III cations in the alloys.
UR - http://www.scopus.com/inward/record.url?scp=84878533475&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84878533475&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.87.195211
DO - 10.1103/PhysRevB.87.195211
M3 - Article
AN - SCOPUS:84878533475
SN - 1098-0121
VL - 87
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 19
M1 - 195211
ER -