Efficient lattice dynamics calculations for correlated materials with DFT+DMFT
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Peer-reviewed
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Abstract
Phonons are fundamentally important for many materials properties, including
thermal and electronic transport, superconductivity, and structural stability.
Here, we describe a method to compute phonons in correlated materials using
state-of-the-art DFT+DMFT calculations. Our approach combines a robust DFT+DMFT
implementation to calculate forces with the direct method for lattice dynamics
using nondiagonal supercells. The use of nondiagonal instead of diagonal
supercells drastically reduces the computational expense associated with the
DFT+DMFT calculations. We benchmark the method for typical correlated materials
(Fe, NiO, MnO, SrVO
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2469-9969