Phon alfe
WebTitle: PHON: A program to calculate phonons using the small displacement method Author: Dario Alf� Created Date: 4/7/2009 11:04:07 AM WebThe program PHON calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the …
Phon alfe
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http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ http://chianti.geol.ucl.ac.uk/~dario/pubblicazioni/COMPHY3792.pdf
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Webwhere is a vector of the lattice connecting different primitive cells and is the position of the atom in the primitive cell. If we have the complete force-constant matrix, then and hence the frequencies can be obtained at any , so that can be computed to any required precision. In principle, the elements of are non-zero for arbitrarily large separations , but in practice … http://www.homepages.ucl.ac.uk/~ucfbdxa/
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