Related papers: A First-principles approach to predict Seebeck coe…
The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation…
The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in…
Using a combination of first-principles simulations, based on the density functional theory and Boltzmann's semiclassical theory, we have calculated the transport and thermoelectric properties of the half-metallic two dimensional electron…
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…
The atomic variations of electronic wavefunctions at the surface and electron scattering near a defect have been detected unprecedentedly by tracing thermoelectric voltages given a temperature bias [Cho et al., Nature Mater. 12, 913…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…
Crystallographic data and thermoelectric properties (from 240 K up to 380 K) of Yb3Co4Ge13, Yb3Co4Sn13 compounds and Yb2CeCo4Ge13 and Yb2.3La0.7Co4Ge13 solid solutions are reported. The Seebeck coefficients, electric resistance and thermal…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
The temperature dependence of the Seebeck coefficient of homoepitaxial metal organic vapor phase (MOVPE) grown, silicon doped $\beta$-Ga$_2$O$_3$ thin films was measured relative to aluminum. For room temperature we found the relative…
We study the Seebeck effect in the $\tau$-type organic conductors, $\tau$-(EDO-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$ and $\tau$-(P-$S$,$S$-DMEDT-TTF)$_{2}$(AuBr$_{2}$)$_{1+y}$, where EDO-$S$,$S$-DMEDT-TTF and P-$S$,$S$-DMEDT-TTF are…
Intuitive entropic interpretations of the thermoelectric effect in metals predict an isotropic Seebeck coefficient at high temperatures in the incoherent regime even in anisotropic metals since entropy is not directional.…
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)…
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…
The observation of metallic behavior at the interface between insulating oxides has triggered worldwide efforts to shed light on the physics of these systems and clarify some still open issues, among which the dimensional character of the…
We study the electronic contribution to the main thermoelectric properties of a molecular junction consisting of a single quantum dot coupled to graphene external leads. The system electrical conductivity (G), Seebeck coefficient ($S$), and…
We have measured the resistivity and the Seebeck coefficient of a MgB2 sintered sample. The temperature dependence of resistivity is fitted well by a generalized Bloch-Gruneisen equation with a Debye temperature of 1050 K. The Seebeck…
Search of new thermoelectric (TE) materials with high \textit{figure-of-merit} (ZT) is always inspired the researcher in TE field. Here, we present a combined experimental and theoretical study of TE properties of Na$_{0.74}$CoO$_{2}$…
We present a study of the thermoelectric (Seebeck and Nernst) response in heavily overdoped, non-superconducting La$_{1.67}$Sr$_{0.33}$CuO$_4$. In spite of the electron-like curvature of the Fermi surface, the Seebeck coefficient is…