Unfolding phonon spectra by smearing of vibrational eigenmodes

2017 
A method to unfold phonon band structure is proposed which is as simple and general as those used in the electronic structure calculations. It is achieved using continuous Bloch representation of vibrational eigenmodes. The results of lattice dynamics calculations for perfect and defect diamond as well as for calcium fluorite demonstrate good accuracy and performance of the approach.
    • Correction
    • Source
    • Cite
    • Save
    • Machine Reading By IdeaReader
    25
    References
    2
    Citations
    NaN
    KQI
    []