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-GeO2structure 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. © 2011 American Institute of Physics
Scalise, E., Houssa, M., Pourtois, G., Afanas'Ev, V., Stesmans, A. (2011). Structural and vibrational properties of amorphous GeO2from first-principles. APPLIED PHYSICS LETTERS, 98(20) [10.1063/1.3593036].
Structural and vibrational properties of amorphous GeO2from first-principles
Scalise, E;
2011
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-GeO2structure 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. © 2011 American Institute of Physics
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