相关论文: Relating electronic structure to thermoelectric de…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
A quantum limit of the thermoelectric efficiency for heterogeneous media with weak links is established with a use of the Landauer-type formulae.
Heavily doped semiconductors are by far the most studied class of materials for thermoelectric applications in the past several decades. They have Seebeck coefficient values which are 2-3 orders of magnitude higher than metals, making them…
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…
Precise and ultrafast control of electronic band structures is a central challenge for advancing quantum functional materials and devices. Conventional approaches--such as chemical doping, lattice strain, or external gating--offer robust…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…
Temperature dependent transport of disordered electronic systems is examined in the presence of strong correlations. In contrast to what is assumed in Fermi liquid approaches, finite temperature behavior in this regime proves largely…
Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…
The purpose of this article is to present an accurate way, based on a physical description, to simulate Coulomb blockade devices. The method underlying the simulations depends only on fundamental parameters of the system and does not…
Band convergence is an effective strategy to improve the thermoelectric performance of complex bandstructure thermoelectric materials. Half-Heuslers are good candidates for band convergence studies because they have multiple bands near the…
The nature of relativistic electrons in solids depends on the precise shape of the underlying band structure. Prominently, symmetry-related mechanisms, such as the breaking of time reversal symmetry in topological insulators, can lead to…
Temperature dependences of thermoelectric power S(T) at $T>T_c$ of the Hg-based high temperature superconductors Hg$_{1-x}$R$_x$Ba$_2$Ca$_2$Cu$_3$O$_{8+\delta}$ (R=Re, Pb) have been analyzed with accounting for strong scattering of charge…
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…
Based on simplified one-dimensional steady-state analysis of thermoelectric phenomena and on analogies between thermal and electrical domains, we propose both lumped and distributed parameter electrical models for thermoelectric devices.…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
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…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
The resistivity scaling of metals is a crucial limiting factor for further downscaling of interconnects in nanoelectronic devices that affects signal delay, heat production, and energy consumption. Here, we generalize a commonly considered…