A review of recent progress in thermoelectric materials through computational methods
Reducing our overwhelming dependence on fossil fuels requires groundbreaking
innovations in increasing our efficiency in energy consumption for current technologies and …
innovations in increasing our efficiency in energy consumption for current technologies and …
Efficient calculation of carrier scattering rates from first principles
The electronic transport behaviour of materials determines their suitability for technological
applications. We develop a computationally efficient method for calculating carrier scattering …
applications. We develop a computationally efficient method for calculating carrier scattering …
TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation
A Fortran code, TransOpt (formerly named Transoptic) is presented. This code calculates
electrical transport coefficients of semiconductor materials based on Boltzmann transport …
electrical transport coefficients of semiconductor materials based on Boltzmann transport …
First-principles calculations of thermoelectric transport properties of quaternary and ternary bulk chalcogenide crystals
Chalcogenide crystals have a wide range of applications, especially as thermoelectric
materials for energy conversion. Thermoelectric materials can be used to generate an …
materials for energy conversion. Thermoelectric materials can be used to generate an …
Using orbital sensitivity analysis to pinpoint the role of orbital interactions in thermoelectric power factor
W Zhang, JF Halet, T Mori - npj Computational Materials, 2023 - nature.com
The modification of the electronic band structure is of critical importance for thermoelectric
materials whose heat to electricity power generation is related to carrier effective mass and …
materials whose heat to electricity power generation is related to carrier effective mass and …
Magnetic, magnetocaloric and thermoelectric investigations of perovskite LaFeO3 compound: first principles and Monte Carlo calculations
N Tahiri, S Dahbi, I Dani, O El Bounagui… - Computational and …, 2021 - Elsevier
In the present paper, the electronic structure, magnetic, magnetocaloric, and thermoelectric
properties of the perovskite LaFeO 3 compound are investigated, by using first-principles …
properties of the perovskite LaFeO 3 compound are investigated, by using first-principles …
Materials funnel 2.0–data-driven hierarchical search for exploration of vast chemical spaces
Innovating ways to explore the materials phase space accelerates functional materials
discovery. For breakthrough materials, faster exploration of larger phase spaces is a key …
discovery. For breakthrough materials, faster exploration of larger phase spaces is a key …
Closed‐Loop Error‐Correction Learning Accelerates Experimental Discovery of Thermoelectric Materials
The exploration of thermoelectric materials is challenging considering the large materials
space, combined with added exponential degrees of freedom coming from doping and the …
space, combined with added exponential degrees of freedom coming from doping and the …
Machine learning approaches for accelerating the discovery of thermoelectric materials
We provide here a summary of how machine learning techniques are being employed for
the investigation of thermoelectric behaviour and for identifying new candidate …
the investigation of thermoelectric behaviour and for identifying new candidate …
Validity of the constant relaxation time approximation in topological insulator: Sn-BSTS a case study
Gate-voltage dependent quantum oscillations in topological insulator Sn 0.02 Bi 1.08 Sb 0.9
Te 2 S (Sn-BSTS) are analyzed on the basis of the Lifshitz− Kosevich theory. The angular …
Te 2 S (Sn-BSTS) are analyzed on the basis of the Lifshitz− Kosevich theory. The angular …