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Shell: a code for lattice dynamics and structure optimisation of ionic crystals

✍ Scribed by M.B. Taylor; G.D. Barrera; N.L. Allan; T.H.K. Barron; W.C. Mackrodt

Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
562 KB
Volume
109
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES

Microscopic theory of lattice dynamics f
Microscopic theory of lattice dynamics for ionic crystals. I. Theoretical framework
✍ B. Gliss; R. Zeyher; H. Bilz πŸ“‚ Article πŸ“… 1971 πŸ› John Wiley and Sons 🌐 English βš– 646 KB

## Abstract A microscopic theory of lattice dynamics of the ionic crystals is developed in the self‐consistent Hartree‐Fock approximation. The work is based on a splitting of the dynamical matrix into two parts, a rigid ion and a polarization part. For ionic crystals such a splitting is especially