| Numéro |
J. Phys. Colloques
Volume 42, Numéro C6, Décembre 1981
International Conference on Phonon Physics
|
|
|---|---|---|
| Page(s) | C6-628 - C6-630 | |
| DOI | https://doi.org/10.1051/jphyscol:19816182 | |
International Conference on Phonon Physics
J. Phys. Colloques 42 (1981) C6-628-C6-630
DOI: 10.1051/jphyscol:19816182
1 Kernforschungszentrum Karlsruhe, Institut für Angewandte Kernphysik I, D-7500 Karlsruhe, F.R.G
2 Also Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa50011, U.S.A
3 Kernforschungszentrum Karlsruhe, Institut für Angewandte Kemphysik I, D-7500 Karlsruhe, F.R.G
4 Bell Laboratories, Murray Hill, NJ 07974, U.S.A.
J. Phys. Colloques 42 (1981) C6-628-C6-630
DOI: 10.1051/jphyscol:19816182
VIBRATIONAL FREQUENCIES VIA FROZEN PHONONS
B.N. Harmon1, 2, W. Weber3 et D.R. Hamann41 Kernforschungszentrum Karlsruhe, Institut für Angewandte Kernphysik I, D-7500 Karlsruhe, F.R.G
2 Also Ames Laboratory and Department of Physics, Iowa State University, Ames, Iowa50011, U.S.A
3 Kernforschungszentrum Karlsruhe, Institut für Angewandte Kemphysik I, D-7500 Karlsruhe, F.R.G
4 Bell Laboratories, Murray Hill, NJ 07974, U.S.A.
Abstract
We have used a first principles linear combination of atomic orbitals (LCAO) method to calculate the total ground state energy for crystals of Si, Nb and Mo involving lattice distortions. From these calculations the equilibriunm lattice constant, cohesive energy, and bulk modulus as well as the vibrational frequencies for selected phonons were determined.