Ab InitioForce Constants of GaAs: A New Approach to Calculation of Phonons and Dielectric Properties
- 8 February 1982
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 48 (6), 406-409
- https://doi.org/10.1103/physrevlett.48.406
Abstract
It is shown that self-consistent calculations of the electronic charge density in large periodic cells containing a single displaced atom provide all the information needed for ab initio determination of force constants, phonon dispersion curves, effective charges, and the static dielectric constant. Results are presented for GaAs.Keywords
This publication has 13 references indexed in Scilit:
- Density-functional calculation of static and dynamic properties of GaAsPhysical Review B, 1981
- Quantum mechanical force calculations in solids: The phonon spectrum of SiSolid State Communications, 1981
- Microscopic Theory of the Phase Transformation and Lattice Dynamics of SiPhysical Review Letters, 1980
- Momentum-space formalism for the total energy of solidsJournal of Physics C: Solid State Physics, 1979
- Theory of structural properties of covalent semiconductorsPhysical Review B, 1979
- Microscopic Screening and Phonon Dispersion of Silicon: Moment Expansion for the PolarizabilityPhysical Review Letters, 1979
- Charge Density and Structural Properties of Covalent SemiconductorsPhysical Review Letters, 1978
- Microscopic Theory of Force Constants in the Adiabatic ApproximationPhysical Review B, 1970
- Electronic Contribution to Lattice Dynamics in Insulating CrystalsPhysical Review B, 1969
- One-Particle Properties of an Inhomogeneous Interacting Electron GasPhysical Review B, 1966