This title appears in the Scientific Report :
2010
Please use the identifier:
http://hdl.handle.net/2128/10948 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.81.134108 in citations.
Polarizable interatomic force field for TiO2 parametrized using density functional theory
Polarizable interatomic force field for TiO2 parametrized using density functional theory
We report a classical interatomic force field for TiO2, which has been parametrized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this classical potential is tested by evaluating the structural properties, equation of state, phonon...
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Personal Name(s): | Han, X.J. |
---|---|
Bergqvist, L. / Dederichs, P.H. / Müller-Krumbhaar, H. / Christie, J. / Scandolo, S. / Tangney, P. | |
Contributing Institute: |
Theoretische Nanoelektronik; PGI-2 |
Published in: | Physical Review B Physical review / B, 81 81 (2010 2010) 13 13, S. 134108 134108 |
Imprint: |
College Park, Md.
APS
2010
|
DOI: |
10.1103/PhysRevB.81.134108 |
Document Type: |
Journal Article |
Research Program: |
Frontiers of charge based Electronics Physik der Hadronen und Kerne |
Series Title: |
Physical Review B
81 |
Subject (ZB): | |
Link: |
Get full text OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.81.134108 in citations.
We report a classical interatomic force field for TiO2, which has been parametrized using density functional theory forces, energies, and stresses in the rutile crystal structure. The reliability of this classical potential is tested by evaluating the structural properties, equation of state, phonon properties, thermal expansion, and some thermodynamic quantities such as entropy, free energy, and specific heat under constant volume. The good agreement of our results with ab initio calculations and with experimental data, indicates that our force field describes the atomic interactions of TiO2 in the rutile structure very well. The force field can also describe the structures of the brookite and anatase crystals with good accuracy. |