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Linear behavior of the optical conductivity and incoherent charge transport in ${\mathrm{BaCoS}}_{2}$

Santos-Cottin, D. ; Klein, Y. ; Werner, Philipp ; Miyake, Takashi ; Medici, L. de ; Gauzzi, A. ; Lobo, R. P. S. M. ; Casula, Michele

In: Physical Review Materials, 2018, vol. 2, no. 10, p. 105001

Optical conductivity measurements on a BaCoS2 single crystal unveil an unusual linear behavior over a broad spectral range. In the paramagnetic phase above 300 K, the spectrum shows no gap, which contradicts the previously proposed scenario of a charge-transfer Mott insulator. Ab initio dynamical mean field theory calculations including a retarded Hubbard interaction explain the data in terms...

Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K3 picene

Giovannetti, Gianluca ; Casula, Michele ; Werner, Philipp ; Mauri, Francesco ; Capone, Massimo

In: Physical Review B, 2014, vol. 90, no. 11, p. 115435

We propose an electron-phonon parametrization which is constructed to reproduce target geometry and harmonic frequencies taken from first principles calculations or experiment. With respect to standard electron-phonon models, it adds a “double-counting” correction, which takes into account the lattice deformation as the system is dressed by low-energy electron-phonon processes. We show the...

Satellites and large doping and temperature dependence of electronic properties in hole-doped BaFe₂As₂

Werner, Philipp ; Casula, Michele ; Miyake, Takashi ; Aryasetiawan, Ferdi ; Millis, Andrew J. ; Biermann, Silke

In: Nature Physics, 2012, vol. 8, p. 331–337