Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
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Abstract
Small displacement methods have been successfully used to calculate the
lattice dynamical properties of crystals. It involves displacing atoms by a
small amount in order to calculate the induced forces on all atoms in a
supercell for the computation of force constants. Even though these methods are
widely in use, to our knowledge, there is no systematic discussion of optimal
displacement directions from the crystal's symmetry point of view nor a
rigorous error analysis of such methods. Based on the group theory and point
group symmetry of a crystal, we propose displacement directions, with an
equivalent concept of the group of
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1879-2944