- Abstract:
-
A popular method of extracting phonon frequencies from ab initio calculations is to find the equilibrium structure of a material and then build up the matrix of force constants by calculating forces acting due to small displacements of the atoms. If the range of the force constants is assumed to be short, as it typically is in parametrized froce-model calculations, the entire dispersion relation can be evaluated from data taken from small ab initio calculations. In this paper we highlight the...
Expand abstract - Publisher copy:
- 10.1088/0953-8984/9/37/017
-
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- Journal:
- Journal of Physics Condensed Matter
- Volume:
- 9
- Issue:
- 37
- Pages:
- 7861-7872
- Publication date:
- 1997-09-15
- DOI:
- ISSN:
-
0953-8984
- URN:
-
uuid:6f8d8c1a-b78d-4852-bc76-69da8c9bf232
- Source identifiers:
-
389739
- Local pid:
- pubs:389739
- Language:
- English
- Copyright date:
- 1997
Journal article
Practical methods in ab initio lattice dynamics
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