ABSTRACT
Electron transport properties of crystalline materials are associated with the most fascinating phenomena investigated in condensed matter physics. Electrical conductivity σ, electron thermal conductivity κe, thermopower α, as well as Hall coe²cient RH are quantities commonly used to probe electron transport in solids and to roughly di¤erentiate metals, semimetals, semiconductors, and insulators. še quantum equations of electron motion in crystals provide an e²cient junction between microscopic understanding of charge and heat transport in terms of Fermi surface (FS) features on the one hand, and measured physical quantities (σ, κe, α, and RH) on the other.1-3 Density functional theory (DFT) techniques are well-established theoretical methods to calculate electronic structure in materials science. Interestingly, in the last two decades, the œrst principles band structure computations have started to play an important role not only in the study of electronic and magnetic properties in solids but also to enable more realistic interpretation of transport properties, including complex multiatom thermoelectric materials. Since electron transport behaviors are directly related to electronic states near the Fermi energy (εF), searching for accurate information on k-space electron features appears particularly valuable to model or even to predict thermoelectric behaviors.
