Related papers: The LDA+DMFT route to identify good thermoelectric…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…
The electronic structures and thermoelectric properties of $\mathrm{Cs_2[PdCl_4]I_2}$ are investigated by the first-principles calculations and semiclassical Boltzmann transport theory. Both electron and phonon transport are considered to…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Here we present a theoretical study of the thermoelectric transport through {[}2,2{]}para\-cyclo\-phane-based single-molecule junctions. Combining electronic and vibrational structures, obtained from density functional theory (DFT), with…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport properties of…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…
The search for materials with large thermopower is of great practical interest. Dirac and Weyl semimetals have recently proven to exhibit superior thermoelectric properties, particularly when subjected to a quantizing magnetic field. Here…
Thermoelectric effects through a serial double quantum dot system weakly coupled to ferromagnetic leads are analyzed. Formal expressions of electrical conductance, thermal conductance, and thermal coefficient are obtained by means of…
We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…
We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the…
We demonstrate a method for the simultaneous determination of the thermoelectric figure of merit of multiple martials by means of the lock-in thermography (LIT) technique. This method is based on the thermal analyses of the transient…
The development of machine learning sheds new light on the problem of statistical thermodynamics in multicomponent alloys. However, a data-driven approach to construct the effective Hamiltonian requires sufficiently large data sets, which…
This paper presents a rigorous calculation of the figure of merit of superlattice thermoelectric material (SL TEM) with regard to real three-dimensionality and nonparabolicity of its energy spectrum with the arbitrary level of openness of…
We show that a molecular junction can give large values of the thermoelectric figure of merit $ZT$, and so could be used as a solid state energy conversion device that operates close to the Carnot efficiency. The mechanism is similar to the…
Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…
Nanostructured materials have emerged as an alternative to enhance the figure of merit (ZT) of thermoelectric (TE) devices. Graphene exhibits a high electrical conductivity (in-plane) that is necessary for a high ZT; however, this effect is…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…