First-principles calculations of lattice dynamics and thermal properties of polar solids
First-principles calculations of lattice dynamics and thermal properties of polar solids
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London: Nature Publishing Group UK
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English
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London: Nature Publishing Group UK
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Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-principles calculations had been a challenge until recently. It arises from the fact that the vi...
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First-principles calculations of lattice dynamics and thermal properties of polar solids
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TN_cdi_osti_scitechconnect_1434899
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_osti_scitechconnect_1434899
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ISSN
2057-3960
E-ISSN
2057-3960
DOI
10.1038/npjcompumats.2016.6
