Related papers: Electronic Correlation and Transport Properties of…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not…
Charge and thermal conductivities are the most important parameters of carbon nanomaterials as candidates for future electronics. In this paper we address the effects of Anderson type disorder in long semiconductor carbon nanotubes (CNTs)…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
Metallic atomic junctions pose the ultimate limit to the scaling of electrical contacts. They serve as model systems to probe electrical and thermal transport down to the atomic level as well as quantum effects occurring in one-dimensional…
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
We study theoretically quantum transport through laser-irradiated metallic atomic-sized contacts. The radiation field is treated classically, assuming its effect to be the generation of an ac voltage over the contact. We derive an…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
Using a novel many-body approach, we report lattice dynamical properties of UO2 and PuO2 and uncover various contributions to their thermal conductivities. Via calculated Grueneisen constants, we show that only longitudinal acoustic modes…
The knowledge of thermal radiative and thermodynamic properties of uranium and plutonium carbides under extreme conditions is essential for designing a new metallic fuel materials for next generation of a nuclear reactor. The present work…
New calculations of the thermal and electrical electron conductivities are performed for a broad range of physical parameters typical for envelopes of neutron stars and cores of white dwarfs. We consider stellar matter composed of…
Electronic nematicity in iron pnictide materials is coupled to both the lattice and the conducting electrons, which allows both structural and transport observables to probe nematic fluctuations and the order parameter. Here we combine…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
The shandite family of solids, with hexagonal structure and composition A3M2X2 (A = Ni,Co,Rh,Pd; M = Pb,In,Sn,Tl; X = S,Se), has attracted recent research attention due to promising applications as thermoelectric materials. Herein we…
This paper reviews some selected approaches to the description of transport properties, mainly electroconductivity, in crystalline and disordered metallic systems. A detailed qualitative theoretical formulation of the electron transport…