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

Authors

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
Language:
English
Pubs id:
pubs:389739
UUID:
uuid:6f8d8c1a-b78d-4852-bc76-69da8c9bf232
Local pid:
pubs:389739
Deposit date:
2013-11-16