44 citations · 237 across the 19 of their papers we have counts for
19 papers
Computational prediction of high thermoelectric performance in AsSe by engineering out-of-equilibrium defects
Anderson S. Chaves, Murilo Aguiar Silva, Alex Antonelli
We employed first-principles calculations to investigate the thermoelectric transport properties of the compound AsSe. Early experiments and calculations have indicated tha…
Semiclassical Electron and Phonon Transport from First Principles: Application to Layered Thermoelectrics
Anderson S. Chaves, Michele Pizzochero, Daniel T. Larson +2
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by…
Outstanding thermoelectric performance predicted for out-of-plane p-doped GeSe
Anderson S. Chaves, Daniel T. Larson, Efthimios Kaxiras +1
The record-breaking thermoelectric performance of tin selenide (SnSe) has motivated the investigation of analogue compounds with the same structure. A promising candidate that emer…
Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
Anderson S. Chaves, Daniel T. Larson, Efthimios Kaxiras +1
Excellent thermoelectric performance in the out-of-layer n-doped SnSe has been observed experimentally (Chang et al., Science 360, 778-783 (2018)). However, a first-principles inve…
Nonequilibrium free-energy calculation of phase-boundaries using LAMMPS
Samuel Cajahuaringa, Alex Antonelli
We present a guide to compute the phase-boundaries of classical systems using a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS (Large-scale Atomic/Molecular…
Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
Anderson S. Chaves, Alex Antonelli, Daniel T. Larson +1
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of thi…