Related papers: Tilt-angle landscapes and temperature dependence o…
The finite-temperature transport properties of FeRh compounds are investigated by first-principles Density Functional Theory-based calculations. The focus is on the behavior of the longitudinal resistivity with rising temperature, which…
We analyze the transport properties of a double quantum dot device in the side-coupled configuration. A small quantum dot (QD), having a single relevant electronic level, is coupled to source and drain electrodes. A larger QD, whose…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
The energy dependent thermoelectric response of a single molecule contains valuable information about its transmission function and its excited states. However, measuring it requires devices that can efficiently heat up one side of the…
We present a theoretical study of the transport characteristics of molecular junctions, where first-row diatomic molecules are attached to (001) gold and platinum electrodes. We find that the conductance of all of these junctions is of the…
We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…
The coupling between band structure and magnetism can lead to intricate Fermi surface modifications. Here we report on the comprehensive study of the Shubnikov-de Haas (SdH) effect in two rare-earth-based magnetic Weyl semimetals, NdAlSi…
The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of…
We present a theoretical study of the heat dissipation in single-molecule junctions. In order to investigate the heat dissipation in the electrodes and the relationship between the transmission spectra and the electronic structures, we…
The temperature dependence of most solid-state properties is dominated by lattice vibrations, but metals display notable purely electronic effects at low temperature, such as the linear specific heat and the linear entropy, that were…
Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we employ state-of-the-art ab initio methods to investigate the role…
Low temperature zero-bias conductance through two side-coupled quantum dots is investigated using Wilson's numerical renormalization group technique. A low-temperature phase diagram is computed. Near the particle-hole symmetric point…
The Fano-Kondo effect in zero-bias conductance is investigated based on a theoretical model for the T-shaped quantum dot. The conductance as a function of the gate voltage is generally characterized by a Fano asymmetric parameter q. With…
Two new photo-switchable terphenylthiazoles molecules are synthesized and self-assembled as monolayers on Au and on ferromagnetic Co electrodes. The electron transport properties probed by conductive atomic force microscopy in ultra-high…
Transport through a molecular device coupled to a vibrational mode is studied. By mapping it to the Yu-Anderson model in the large contact broadening limit, the zero bias electric and heat conductances are evaluated non-perturbatively.…
We report the thermal conductances of molecular junctions made of self-assembled monolayers of benzo-bis(imidazole) molecules, without side groups or functionalized with two phenylamine side groups. In the two cases, when the molecules are…
We present a theory for quasiparticle heat transport through superconducting weak links. The thermal conductance depends on the phase difference ($\phi$) of the superconducting leads. Branch conversion processes, low-energy Andreev bound…
The manifestation of Weyl fermions in strongly correlated electron systems is of particular interest. We report evidence for Weyl fermions in the heavy fermion semimetal YbPtBi from electronic structure calculations, angle-resolved…
The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface…
The effects of finite temperature in transport through nanoscopic systems exhibiting uniaxial magnetic anisotropy D, such as molecular magnets, adatoms, or quantum dots side-coupled to a large spin are analyzed in the Kondo regime. The…