Related papers: Determining Seebeck coefficient of heavily doped L…

We report the thermoelectric properties (Seebeck coefficient, thermal conductivity, and electrical resistivity) of lightly doped single crystals of (001)-oriented SrTiO3 (STO). Hall effect measurements show that electron doping around 10^-5…

We investigate the doping-dependence of the Seebeck coefficient, as calculated from the Kelvin formula, for the Fermi Hubbard model using determinantal quantum Monte Carlo simulations. Our key findings are: (1) Besides the expected hole to…

We developed a theory of electric and thermoelectric conductivity of lightly doped SrTiO$_3$ in the non-degenerate region $k_B T \geq E_F$, assuming that the major source of electron scattering is their interaction with soft transverse…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…

High $ZT$ value and large Seebeck coefficient have been reported in the nanostructured Fe-doped Si-Ge alloys. In this work, the large Seebeck coefficient in Fe-doped Si-Ge systems is qualitatively reproduced from the computed electronic…

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on Density Functional Theory calculations combined with the…

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…

Upon chemical substitution of oxygen with fluor, LaMnAsO has been electron-doped in experiments, resulting in samples with remarkably high Seebeck coefficients of around -300$\mu VK^{-1}$ at room temperature and 3% doping. Within the…

High Seebeck coefficient by creating large density of state (DOS) around the Fermi level through either electronic structure modification or manipulating nanostructures, is commonly considered as a route to advanced thermoelectrics.…

The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory…

Bipolar carrier transport is often a limiting factor in the thermoelectric efficiency of narrow bandgap materials at high temperatures due to the reduction in the Seebeck coefficient and the introduction of an additional term to the thermal…

We study the origin of the large Seebeck coefficient despite the metallic conductivity in the La-doped SrTiO$_3$ and Ba-doped KTaO$_3$. We calculate the band structure of SrTiO$_3$ and KTaO$_3$, from which the Seebeck coefficient is…

Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…

Reliable evaluation of the lattice thermal conductivity is of importance for optimizing the figure-of-merit of thermoelectric materials. Traditionally, when deriving the phonon mediated thermal conductivity $\kappa_{ph} = \kappa -…

Here we explore the applicability of the two current model in understanding the transport behavior of Fe 2 CoSi compound by using the first principles calculations in combination with the Boltzmann transport theory. The spin-unpolarized…

The in-plane resistivity of the high-temperature oxide superconductor La$_{2-x}$Sr$_{x}$CuO$_{4}$ [LSCO] shows a strong growth of a contribution linear in temperature as the doping is reduced in the overdoped region toward optimal. This…

We present an approach to tune the effective mass in an oxide semiconductor by a double doping mechanism. We demonstrate this in a model oxide system Sr$_{1-x}$La$_x$TiO$_{3-\delta}$, where we can tune the effective mass ranging from…

The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…

Here, we have studied the temperature dependent Seebeck coefficient (S) of the NaCo$_2$O$_4$ (NCO) by using experimental and computational methods. The range of experimentally obtained S is $\sim$55 to 103 $\mu$V/K in the temperature range…

This work investigates how site-specific doping can enhance the thermoelectric performance of tetragonal Cu$_{2}$S using Density functional Theory and Projected Atomic Orbital Framework for Electronic Transport. We address the gap in…