Journal article
Practical methods in ab initio lattice dynamics
- 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...
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- Publisher copy:
- 10.1088/0953-8984/9/37/017
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Bibliographic Details
- Journal:
- Journal of Physics Condensed Matter
- Volume:
- 9
- Issue:
- 37
- Pages:
- 7861-7872
- Publication date:
- 1997-09-15
- DOI:
- ISSN:
-
0953-8984
- Source identifiers:
-
389739
Item Description
- Language:
- English
- Pubs id:
-
pubs:389739
- UUID:
-
uuid:6f8d8c1a-b78d-4852-bc76-69da8c9bf232
- Local pid:
- pubs:389739
- Deposit date:
- 2013-11-16
Terms of use
- Copyright date:
- 1997
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