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We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
The electronic properties, exchange interactions, finite-temperature magnetism, and transport properties of random quaternary Heusler Ni$_{2}$MnSn alloys doped with Cu- and Pd-atoms are studied theoretically by means of {\it ab initio}…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…
Two-dimensional transition metal dichalcogenides (TMDs) offer tunable optical and electronic properties, making them highly promising for next-generation optoelectronic devices. One effective approach to engineering these properties is…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
Photoelectron Angular Distributions (PADs) resulting from 800 nm and 1300 nm strong field ionization of impulsively aligned CF$_3$I molecules were analyzed using time-dependent density functional theory (TDDFT). The normalized difference…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
We calculate the optical and DC conductivity for half-filled disordered Hubbard model near the Mott metal-insulator transition. As in the clean case, large metallic resistivity is driven by a strong inelastic scattering, and Drude-like peak…
We study a multi-band Hubbard model in its orbital selective Mott phase, in which localized electrons in a narrow band coexist with itinerant electrons in a wide band. The low-energy physics of this phase is shown to be closely related to…
We report an experimental study of carrier density (n), displacement field (D) and twist angle ({\theta}) dependence of temperature (T)-linear resistivity in twisted double bilayer graphene (TDBG). For a large twist angle…
We study systematically the scattering processes and the conductance spectra in nodal-line semimetalsuperconductor junctions using the extended Blonder-Tinkham-Klapwijk theory. The coexistence of peculiar quadruple reflections are found,…
We study the resistivity of three-dimensional semimetals with linear dispersion in the presence of on-site electron-electron interaction. The well-known quadratic temperature dependence of the resistivity of conventional metals is turned…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…
Moir\'e materials with flat electronic bands provide a highly controllable quantum system for studies of strong-correlation physics and topology. In particular, angle-aligned heterobilayers of semiconducting transition metal dichalcogenides…
From configuration interaction (CI) ab initio calculations, we derive an effective two-orbital extended Hubbard model based on the gerade (g) and ungerade (u) molecular orbitals (MOs) of the charge-transfer molecular conductor (TTM-TTP)I_3…
An antiferromagnetic Hund coupling in multiorbital Hubbard systems induces orbital freezing and an associated superconducting instability, as well as unique composite orders in the case of an odd number of orbitals. While the rich phase…
The temperature dependence of experimental charge carrier mobility is commonly used as a predictor of the dominant carrier scattering mechanism in semiconductors, particularly in thermoelectric applications. In this work, we critically…