相关论文: Relating electronic structure to thermoelectric de…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band…
The role of dimensionality on the electronic performance of thermoelectric devices is clarified using the Landauer formalism, which shows that the thermoelectric coefficients are related to the transmission, T(E), and how the conducing…
Band engineering is an important mechanism to increase the thermopower of thermoelectric materials by reconstructing the band structure near Fermi level. PbTe and SnTe are the most representative systems in which band engineering were…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…
A nanostructured thermoelectric device is designed by connecting a double-barrier resonant tunneling heterostructure to two electron reservoirs. Based on Landauers equation and Fermi-Dirac statistics, the exact solution of the heat flow is…
We present calculations for the temperature-dependent electronic structure of the ferromagnetic semiconductor EuS. A combination of a many-body evaluation of a multiband Kondo-lattice model and a first-principles T=0--bandstructure…
The conventional understanding that a bandstructure that produces a Dirac delta function transport distribution (or transmission in the Landauer framework) maximizes the thermoelectric figure of merit, ZT, is revisited. Thermoelectric (TE)…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…
A highly phosphrous delta-doped Si device is modeled with a quantum well with periodic boundary conditions and the semi-empirical spds* tight-binding band model. Its temperature-dependent electronic properties are studied. To account for…
We present calculations for the temperature-dependent electronic structure of bulk ferromagnetic EuO based on a parametrization of the d-f model Hamiltonian using results of first-principles TB-LMTO band structure calculations. The…
The spectral conductivity, i.e., the electrical conductivity as a function of the Fermi energy, is a cornerstone in determining the thermoelectric transport properties of electrons. However, the spectral conductivity depends on…