First-principles calculation of thermomagnetic transport effects

As the need for energy-efficient devices has become more pressing, so has interest in finding ways to enhance the thermoelectric performance of materials. While the Seebeck effect has been intensely studied, thermomagnetic transport has rarely seen computational investigation. Recent results, such as those showing enhanced thermopower in compensated semimetals via the Nernst effect, suggest that it also has potential to provide enhancements in thermoelectric performance in the right circumstances. Additionally, established results such as those for bismuth and graphite, which show low-temperature peaks in the Nernst coefficient, could be better understood or further engineered for potential applications. However, these interesting and possibly useful behaviors can be difficult to interpret from experimental results alone. Using first-principles solutions of the Boltzmann transport equation as implemented in our new open-source code package Phoebe [1], we calculate the Seebeck and Nernst coefficients to better understand the physics underlying these effects.

[1] https://mir-group.github.io/phoebe/