First-Principles Calculation of Vibrational Raman Spectra in Large Systems: Signature of Small Rings in Crystalline
- 23 January 2003
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 90 (3), 036401
- https://doi.org/10.1103/physrevlett.90.036401
Abstract
We present an approach for the efficient calculation of vibrational Raman intensities in periodic systems within density functional theory. The Raman intensities are computed from the second order derivative of the electronic density matrix with respect to a uniform electric field. In contrast to previous approaches, the computational effort required by our method for the evaluation of the intensities is negligible compared to that required for the calculation of vibrational frequencies. As a first application, we study the signature of 3- and 4-membered rings in the Raman spectra of several polymorphs of , including a zeolite (H-ZSM-18) having 102 atoms per unit cell.
Other Versions
This publication has 24 references indexed in Scilit:
- Physical Disorder and Optical Properties in the Vacuum Ultraviolet Region of AmorphousPhysical Review Letters, 2001
- Phonons and related crystal properties from density-functional perturbation theoryReviews of Modern Physics, 2001
- Identification of Raman Defect Lines as Signatures of Ring Structures in Vitreous SilicaPhysical Review Letters, 1998
- Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theoryPhysical Review B, 1997
- Adiabatic density-functional perturbation theoryPhysical Review A, 1995
- Ab initiocalculation of phonon dispersions in semiconductorsPhysical Review B, 1991
- Vibrational Decoupling of Rings in Amorphous SolidsPhysical Review Letters, 1984
- Raman investigation of ring configurations in vitreous silicaNature, 1981
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964