Density Functional Theory Analysis of Raman Frequency Modes of Monoclinic Zirconium Oxide Using Gaussian Basis Sets and Isotopic Substitution
- 2 July 2010
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry B
- Vol. 114 (29), 9323-9329
- https://doi.org/10.1021/jp9077135
Abstract
Geometry and vibration properties for monoclinic zirconium oxide were studied using Gaussian basis sets and LDA, GGA, and B3LYP functionals. Bond angles, bond lengths, lattice parameters, and Raman frequencies were calculated and compared to experimental values. Bond angles and lengths were found to agree within experimental standard deviations. The B3LYP gave the best performance of all three functionals with a percent error of 1.35% for the lattice parameters while the average difference between experimental and calculated Raman frequency values was -3 cm(-1). The B3LYP functional was then used to assign the atomic vibrations causing each frequency mode using isotopic substitution of (93.40)Zr for (91.22)Zr and (18.00)O for (16.00)O. This resulted in seven modes assigned to the Zr atom, ten modes to the O atom, and one mode being a mixture of both.Keywords
This publication has 33 references indexed in Scilit:
- Theoretical investigation of nitrogen substitution in cubic zirconiaPhysical Review B, 2007
- Influence of the exchange‐correlation functional in all‐electron calculations of the vibrational frequencies of corundum (α‐Al2O3)International Journal of Quantum Chemistry, 2006
- Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab Initio Study with the CRYSTAL CodeThe Journal of Physical Chemistry B, 2005
- Phonons and lattice dielectric properties of zirconiaPhysical Review B, 2002
- Comparison of the Bulk and Surface Properties of Ceria and Zirconia by ab Initio InvestigationsThe Journal of Physical Chemistry B, 1999
- Oxygen-isotope effect on the high-frequency Raman phonons inPhysical Review B, 1998
- Mode Assignments of the Raman Spectrum of Monoclinic Zirconia by Isotopic Exchange TechniquePhysica Status Solidi (b), 1997
- Isotope effects on the optical phonons of : Eigenvector and infrared charge determinationPhysical Review B, 1997
- Raman spectrum of zirconia-hafnia mixed crystalsPhysical Review B, 1992
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981