Details
| Original language | English |
|---|---|
| Article number | 325302 |
| Journal | Journal Physics D: Applied Physics |
| Volume | 46 |
| Issue number | 32 |
| Publication status | Published - 17 Jul 2013 |
| Externally published | Yes |
Abstract
We have investigated the structural and electronic properties of amorphous TiO2 using molecular dynamics (MD) simulations based on ab initio density functional theory, a numerically efficient density-functional-based tight-binding approach and classical many-body potentials. The lower level approximations are successively validated by the higher level ones through comparison of the calculated structural and electronic properties. The classical results reproduce all relevant structural features of a-TiO2 as obtained by quantum-mechanical simulation and reproduce the experimentally observed reduced radial distribution function. This gives convincing justification for the use of classical MD in the simulation of ion beam sputtering synthesis of large-area amorphous thin films. Cross-correlation of electronic data with the statistics of disorder-induced under- and over-coordination is derived as a basis for evaluating the optical quality of thin-film coatings.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Acoustics and Ultrasonics
- Materials Science(all)
- Surfaces, Coatings and Films
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Journal Physics D: Applied Physics, Vol. 46, No. 32, 325302, 17.07.2013.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Computational approach for structure design and prediction of optical properties in amorphous TiO2 thin-film coatings
AU - Köhler, Thomas
AU - Turowski, Marcus
AU - Ehlers, Henrik
AU - Landmann, Marc
AU - Ristau, Detlev
AU - Frauenheim, Thomas
PY - 2013/7/17
Y1 - 2013/7/17
N2 - We have investigated the structural and electronic properties of amorphous TiO2 using molecular dynamics (MD) simulations based on ab initio density functional theory, a numerically efficient density-functional-based tight-binding approach and classical many-body potentials. The lower level approximations are successively validated by the higher level ones through comparison of the calculated structural and electronic properties. The classical results reproduce all relevant structural features of a-TiO2 as obtained by quantum-mechanical simulation and reproduce the experimentally observed reduced radial distribution function. This gives convincing justification for the use of classical MD in the simulation of ion beam sputtering synthesis of large-area amorphous thin films. Cross-correlation of electronic data with the statistics of disorder-induced under- and over-coordination is derived as a basis for evaluating the optical quality of thin-film coatings.
AB - We have investigated the structural and electronic properties of amorphous TiO2 using molecular dynamics (MD) simulations based on ab initio density functional theory, a numerically efficient density-functional-based tight-binding approach and classical many-body potentials. The lower level approximations are successively validated by the higher level ones through comparison of the calculated structural and electronic properties. The classical results reproduce all relevant structural features of a-TiO2 as obtained by quantum-mechanical simulation and reproduce the experimentally observed reduced radial distribution function. This gives convincing justification for the use of classical MD in the simulation of ion beam sputtering synthesis of large-area amorphous thin films. Cross-correlation of electronic data with the statistics of disorder-induced under- and over-coordination is derived as a basis for evaluating the optical quality of thin-film coatings.
UR - http://www.scopus.com/inward/record.url?scp=84881123939&partnerID=8YFLogxK
U2 - 10.1088/0022-3727/46/32/325302
DO - 10.1088/0022-3727/46/32/325302
M3 - Article
AN - SCOPUS:84881123939
VL - 46
JO - Journal Physics D: Applied Physics
JF - Journal Physics D: Applied Physics
SN - 0022-3727
IS - 32
M1 - 325302
ER -