Structural and optical properties of carbon contaminated HfO2 : first principle study
Author
Source
Issue
Vol. 12, Issue 1 (31 Mar. 2017), pp.96-110, 15 p.
Publisher
University of Thi-Qar Research and Development Department
Publication Date
2017-03-31
Country of Publication
Iraq
No. of Pages
15
Main Subjects
Topics
Abstract EN
The role of substitution carbon defect on the structural properties and dielectric constant of monoclinic hafnium dioxide was investigated by adopting density functional theory calculations.
Local vibration modes for various doping mechanisms of carbon have also included in the calculations.
Results show that carbon substitution for oxygen is more energetically favorable than substitution for hafnium.
Additionally, carbon has an anisotropic and divergent impact upon the dielectric constant based upon hosted site.
For oxygen site, the dielectric constant achieves 4.709, whereas it decreases to 4.128 for the case of both hafnium sites.
Calculated vibrational frequencies (836.09, 862.39 and 1507.64 and 1508.55) provide valuable information toward verifying the existence of carbon in m-HfO2
American Psychological Association (APA)
al-Hamdani, Raid Abbas Salih. 2017. Structural and optical properties of carbon contaminated HfO2 : first principle study. University of Thi-Qar Journal،Vol. 12, no. 1, pp.96-110.
https://search.emarefa.net/detail/BIM-787788
Modern Language Association (MLA)
al-Hamdani, Raid Abbas Salih. Structural and optical properties of carbon contaminated HfO2 : first principle study. University of Thi-Qar Journal Vol. 12, no. 1 (Mar. 2017), pp.96-110.
https://search.emarefa.net/detail/BIM-787788
American Medical Association (AMA)
al-Hamdani, Raid Abbas Salih. Structural and optical properties of carbon contaminated HfO2 : first principle study. University of Thi-Qar Journal. 2017. Vol. 12, no. 1, pp.96-110.
https://search.emarefa.net/detail/BIM-787788
Data Type
Journal Articles
Language
English
Notes
Includes appendices : p. 106-110
Record ID
BIM-787788