If you use ShengBTE and/or thirdorder.py, we kindly ask you to cite us. The necessary information is contained in this BibTeX entry:
@article{ShengBTE_2014,
author={Wu Li and Jes\'us Carrete and Nebil A. Katcho and Natalio Mingo},
title={{ShengBTE:} a solver of the {B}oltzmann transport equation for phonons},
journal={Comp. Phys. Commun.},
doi={10.1016/j.cpc.2014.02.015},
volume={185},
pages={1747–1758},
year={2014}
}
Additionally, the locally adaptive Gaussian approximation for the delta function and the method for studying nanowires used by ShengBTE was developed in the reference:
@article{PhysRevB.85.195436,
author={Wu Li and Natalio Mingo and Lucas Lindsay and David A. Broido and Derek A. Stewart and Nebil A. Katcho},
title={Thermal conductivity of diamond nanowires from first principles},
journal={Phys. Rev. B},
volume={85},
pages={195436},
year={2012}
}
The symmetrisation of the 3rd-order force constants in thirdorder.py employs the Lagrange multiplier method developed in:
@article{PhysRevB.86.174307,
author={Wu Li and Lucas Lindsay and David A. Broido and Derek A. Stewart and Natalio Mingo},
title={Thermal conductivity of bulk and nanowire Mg${}_{2}$Si${}_{x}$Sn${}_{1$-${}x}$ alloys from first principles},
journal={Phys. Rev. B},
volume={86},
pages={174307},
year = {2012}
}
If you use the coherence contribution to the thermal conductivity (flag wigner), please also cite the papers that introduced the Wigner formulation of thermal transport:
@article{Simoncelli_2019,
author={Michele Simoncelli and Nicola Marzari and Francesco Mauri},
title={Unified theory of thermal transport in crystals and glasses},
journal={Nat. Phys.},
doi={10.1038/s41567-019-0520-x},
volume={15},
pages={809–813},
year={2019}
}
@article{PhysRevX.12.041011,
author={Michele Simoncelli and Nicola Marzari and Francesco Mauri},
title={{W}igner formulation of thermal transport in solids},
journal={Phys. Rev. X},
doi={10.1103/PhysRevX.12.041011},
volume={12},
pages={041011},
year={2022}
}
Below you can find a PDF version of the ShengBTE logo along with a high-resolution bitmap version for use in presentations and graphical material.