Title: Structural and vibrational properties of amorphous GeO2 from first-principles
Authors: Scalise, Emilio ×
Houssa, Michel
Pourtois, Geoffrey
Afanas'ev, Valeri
Stesmans, Andre #
Issue Date: 20-May-2011
Publisher: American Institute of Physics
Series Title: Applied Physics Letters vol:98 issue:20 pages:202110-1-202110-3
Abstract: The structural and vibrational properties of amorphous germanium oxide a-GeO2 are investigated
using first-principles calculations based on density functional theory. We first generate an a-GeO2
structure by first-principles molecular dynamics and analyze its structural properties. The vibrational
spectra is then calculated within a density-functional approach. Both static and dynamic properties
are in good agreement with experimental data. We next generate defects in our structure oxygen
vacancies with several density and charge states and consider the most stable atomic configurations,
focusing on the vibrational features of threefold coordinated O and divalent Ge centers.
ISSN: 0003-6951
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Semiconductor Physics Section
× corresponding author
# (joint) last author

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