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Author | Scalise, E.; Houssa, M.; Pourtois, G.; Afanas'ev, V.V.; Stesmans, A. | ||||
Title | Structural and vibrational properties of amorphous GeO2 from first-principles | Type | A1 Journal article | ||
Year | 2011 | Publication | Applied physics letters | Abbreviated Journal ![]() |
Appl Phys Lett |
Volume | 98 | Issue | 20 | Pages | 202110,1-202110,3 |
Keywords | A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) | ||||
Abstract | The structural and vibrational properties of amorphous germanium oxide (a-GeO<sub>2</sub>) are investigated using first-principles calculations based on density functional theory. We first generate an a-GeO<sub>2</sub> 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. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | American Institute of Physics | Place of Publication | New York, N.Y. | Editor | |
Language | Wos | 000290812100038 | Publication Date | 2011-05-20 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0003-6951; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 3.411 | Times cited | 226 | Open Access | |
Notes | Approved | Most recent IF: 3.411; 2011 IF: 3.844 | |||
Call Number | UA @ lucian @ c:irua:90222 | Serial | 3202 | ||
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