相关论文: First Principles explanation of the positive Seebe…
Theoretical descriptions of the Seebeck coefficient in terms of the differential electrical conductivity given by Cutler and Mott is the foundation of later works in terms of transmission function from the thermoelectric transport theory.…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
The Seebeck coefficient and electrical conductivity are two critical quantities to optimize simultaneously in designing thermoelectric materials, and they are determined by the dynamics of carrier scattering. We uncover a new regime where…
These compounds have long been known as promising thermoelectric materials. Recently it was revealed, that they also have unconventional electronic topology. This renewed interest to the investigation of their transport properties. In order…
We report first principles LDA calculations of the electronic structure and thermoelectric properties of $\beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and…
The Seebeck effect describes the generation of an electric potential in a conducting solid exposed to a temperature gradient. Besides fundamental relevance in solid state physics, it serves as a key quantity to determine the performance of…
We study the role of charge density-wave fluctuations on the temperature dependence of Seebeck coefficient in quasi-one dimensional conductors with a Peierls instability. The description of low-dimensional incommensurate charge density-wave…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
We report detailed experimental investigation of the transport and magnetic properties of orthorhombic NiSi along with first principles studies of this phase and related nickel silicides. Neutron scattering shows no evidence for magnetism,…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
Recently, CoSi has been identified to have unconventional electronic topology due to lack of inversion center in its B20 cubic structure. The electronic topology has been reported to be present at three nodal points found in the band…
Charging a Li ion battery requires Li ion transport between the cathode and the anode. This Li ion transport is dependent upon (among other factors) the electrostatic environment the ion encounters within the Solid Electrolyte Interphase…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
Extreme pressure strongly affects the superconducting properties of ``simple'' elemental metals, like Li, K and Al. Pressure induces superconductivity in Li (as high as 17 K), while suppressing it in Al. We report first-principles…
Single-ion Soret coefficients $\alpha_{i}$ characterize the tendency of ions in an electrolyte solution to move in a thermal gradient. When these coefficients differ between cations and anions, an electric field can be generated. For this…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
We study the Seebeck effect in the three-dimensional Dirac electron system based on the linear response theory with Luttinger's gravitational potential. The Seebeck coefficient $S$ is defined by $S = L_{12} / L_{11} T$, where $T$ is the…
A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures…
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a…