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Jahn-Teller effect in the cubic fullerides A₃C₆₀
Compared to isolated C₆₀³⁻ ions, characterized by a three-dimensional equipotential trough at the bottom of the lowest adiabatic potential energy surface (APES), the Jahn-Teller... -
Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutte...
Skutterudites are crystals with a cagelike structure that can be augmented with filler atoms (“rattlers”), usually leading to a reduction in thermal conductivity that can be... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical and... -
Thermomechanical properties of honeycomb lattices from internal-coordinates p...
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical... -
Hubbard-corrected density functional perturbation theory with ultrasoft pseud...
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+U ground state. The implementation includes... -
Ab initio electron-phonon interactions in correlated electron systems
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and... -
Data for "Momentum-resolved lattice dynamics of parent and electron-doped Sr2...
Data for the manuscript “Momentum-resolved lattice dynamics of parent and electron-doped Sr2IrO4" by C. D. Dashwood, H. Miao, J. G. Vale, D. Ishikawa, D. A. Prishchenko, V. V....
