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Journal article

Multipoles and interaction potentials in ionic materials from planewave-DFT calculations.

Abstract:

Oxide potentials which transfer well between different materials have to account explicitly for many-body contributions to the interaction potentials between the ions. These include dipole and quadrupole polarization effects and the compression and deformation of an oxide ion by its immediate coordination environment. Such complex potentials necessarily involve many parameters. We examine how the results of ab initio electronic structure calculations, based upon planewave DFT methods, on gene...

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Publication status:
Published

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Publisher copy:
10.1039/b300319c

Authors


Bernasconi, L More by this author
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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
Faraday discussions
Volume:
124
Pages:
171-455
Publication date:
2003
DOI:
EISSN:
1364-5498
ISSN:
1359-6640
URN:
uuid:fe9100f1-7185-49ba-9b68-57dbed0b570a
Source identifiers:
369731
Local pid:
pubs:369731
Language:
English

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