Published September 15, 1982
| Version v1
Journal article
Theory of lattice-dynamical properties of solids: Application to Si and Ge
Creators
- 1. Department of Physics, University of California, and Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720
Description
It is demonstrated that the ab initio pseudopotential theory within the local-density-functional formalism provides an accurate theoretical framework for the study of lattice-dynamical properties of solids. With the use of atomic numbers and masses of constituent elements and the crystal structure as the only input information, the calculated phonon frequencies and mode-Grueneisen parameters at GAMMA and X, the third-order force constant for LTO (GAMMA), the shear modulus, and the zone-center TA [110] velocity are all in excellent agreement with experiment. Comparison with other microscopic calculations is made
Additional details
Publishing Information
- Journal Title
- Phys. Rev., B: Condens. Matter
- Journal Volume
- 26
- Journal Issue
- 6
- Series
- Phys. Rev., B: Condens. Matter.
- Journal Page Range
- 3259-3272
- ISSN
- 0163-1829
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 14741340
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- DENSITY; ELASTICITY; FUNCTIONALS; GERMANIUM; GRUENEISEN CONSTANT; LATTICE VIBRATIONS; PHONONS; SILICON
- Descriptors DEC
- ELEMENTS; MECHANICAL PROPERTIES; METALS; PHYSICAL PROPERTIES; QUASI PARTICLES; SEMIMETALS