Study by Synopsys QuantumATK team and Technical University of Denmark
Markussen et al., Phys. Rev. B 95, 245210 (2017).
This paper presents the MD-Landauer method for reliable and efficient calculations of temperature dependent resistivity and mobility. Temperature effects are taken into account by including electron-phonon scattering (EPC). The paper demonstrates that the calculated mobilities and resistivities for a variety of systems: Si and Au nanowires, Si and Au bulk, Carbon Nano Tubes (CNTs) and graphene, agree semi-quantitatively with those calculated using the state-of-the-art BTE method and with experiments, and trends are correctly reproduced. This shows that the MD-Landauer method is an appealing alternative to BTE to treat EPCs in large and complex (for example, non-crystalline, with defects and substitutions) systems.