DocumentCode :
3316825
Title :
Ab initio and full-zone k·p computations of the electronic structure of wurtzite BeO
Author :
Marnetto, Alberto ; Penna, Michele ; Bertazzi, Francesco ; Bellotti, Enrico ; Goano, Michele
Author_Institution :
Dipt. di Elettron., Politec. di Torino, Torino
fYear :
2008
fDate :
1-4 Sept. 2008
Firstpage :
9
Lastpage :
10
Abstract :
Ab initio computations of the structural and electronic properties of wurtzite BeO have been performed with the codes of the ABINIT project, and the resulting band structure has been approximated with a new full-zone kmiddotp model using two expansion points (Gamma and L). Very good agreement has been achieved over the entire Brillouin zone for the 6 upper valence bands and the 4 lower conduction bands. The parameters of a standard six-band kmiddotp model have also been determined.
Keywords :
Brillouin zones; ab initio calculations; beryllium compounds; conduction bands; k.p calculations; valence bands; ABINIT project; BeO; Brillouin zone; ab initio calculations; band structure; conduction bands; electronic properties; electronic structure; full-zone kmiddotp computations; six-band kmiddotp model; structural properties; valence bands; wurtzite; Effective mass; Grid computing; High performance computing; Laser modes; Laser theory; Linear discriminant analysis; Optical materials; Semiconductor diodes; Silicon carbide; Zinc oxide;
fLanguage :
English
Publisher :
ieee
Conference_Titel :
Numerical Simulation of Optoelectronic Devices, 2008. NUSOD '08. International Conference on
Conference_Location :
Nottingham
Print_ISBN :
978-1-4244-2307-1
Type :
conf
DOI :
10.1109/NUSOD.2008.4668216
Filename :
4668216
Link To Document :
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