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Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation

A. Glensk, B. Grabowski, T. Hickel, J. Neugebauer.

Physical Review Letters, 114, 195901, (2015)

We derive the Gibbs energy including the anharmonic contribution due to phonon-phonon interactions for an extensive set of unary fcc metals (Al, Ag, Au, Cu, Ir, Ni, Pb, Pd, Pt, Rh) by combining density-functional-theory (DFT) calculations with efficient statistical sampling approaches. We show that the anharmonicity of the macroscopic system can be traced back to the anharmonicity in local pairwise interactions. Using this insight, we derive and benchmark a highly efficient approach which allows the computation of anharmonic contributions using a few T = 0  K DFT calculations only.

DOI: 10.1103/PhysRevLett.114.195901
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