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research article
Density-functional perturbation theory for lattice dynamics with ultrasoft pseudopotentials
1997
We generalize density-functional perturbation theory for lattice dynamics to Vanderbilt's ultrasoft pseudopotential scheme. This formulation accounts for the nonorthogonality of the orbitals, the augmentation of the electron density, and the dependence of the generalized orthogonality constraint on the atomic positions. Both insulating and metallic systems are considered. Application of the theory to the vibrations of small molecules (CO, CO2, CH4, and H2O) and to the phonon dispersion of the noble metals (Cu, Ag, Au) shows overall agreement with experiment. [SO163-1829(97)51742-5].
Type
research article
Authors
Publication date
1997
Published in
Volume
56
Issue
18
Start page
11369
End page
11372
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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