Journal
PHYSICAL REVIEW B
Volume 85, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.224303
Keywords
-
Funding
- DOE Basic Sciences [DOE DE-FG02-07ER46417]
- Office of Naval Research (ONR) in United States [N0014-07-1-0638]
- National Science Foundation [OCI-0821527]
- Office of Science of US Department of Energy [DE-AC02-05CH11231]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [821527] Funding Source: National Science Foundation
Ask authors/readers for more resources
By explicitly taking into account the effects of vibration-induced dipole-dipole interactions between periodic supercells, we derive an efficient formulation to calculate the phonon frequencies of an ionic crystal. We demonstrate that the vibration-induced dipole-dipole interactions lead to a constant contribution to the interatomic force constant in real space. It recovers the result of Cochran and Cowley [Cochran and Cowley, J. Phys. Chem. Solids 23, 447 (1962)] at the long wavelength limit. UsingMgO as the prototype, we demonstrate that a 16-atom 2 x 2 x 2 supercell of the primitive unit cell is sufficient to obtain the phonon dispersions when the dipole-dipole interactions are considered. We find that not properly taking into account the dipole-dipole interaction leads to oscillations along the (0,0,q) direction for the longitudinal optical phonon dispersion in a 128-atom elongated 1 x 1 x 16 supercell with a cubic structure.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available