Related papers: Database of Tensorial Optical and Transport Proper…
Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid…
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…
We present an algorithm for the adaptive tetrahedral integration over the Brillouin zone of crystalline materials, and apply it to compute the optical conductivity, dc conductivity, and thermopower. For these quantities, whose contributions…
An analytical formula is derived for particle and energy densities of fermions and bosons, and their ballistic momentum and energy currents for anisotropic energy dispersions in generalized dimensions. The formulation considerably…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
Nanoscale engineering and novel materials have created interesting effects in thermal transport. Thermal conductivity can now be different due to physical and heating sizes. Also, highly anisotropic thermal conductivity can result from…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary…
Structurally anisotropic materials are ubiquitous in several application fields, yet their accurate optical characterization remains challenging due to the lack of general models linking their scattering coefficients to the macroscopic…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline `Materials Informatics' is an effective approach that can accelerate…
We present a new code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
We present an efficient {\it ab initio} approach for the study of magnetic transport properties based on the Boltzmann equation with the Wannier interpolation scheme. Within the relaxation time approximation, band-resolved electric…
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…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…