Calculated thermoelectric properties of La-filled skutterudites

Abstract

The thermoelectric properties of La-filled skutterudites are discussed from the point of view of their electronic structures. These are calculated from first principles within the local density approximation. The electronic structure is in turn used to determine transport related quantities. Virtual crystal calculations for La(Fe,Co)_4Sb_{12} show that the system obeys near rigid band behavior with varying Co concentration, and has a substantial band gap at a position corresponding to the composition LaFe_3% CoSb_{12}. The valence band maximum occurs at the $\Gamma$ point and is due to a singly degenerate dispersive band, which by itself would not be favorable for high thermopower. However, very flat transition metal derived bands occur in close proximity and become active as the doping level is increased, giving a non-trivial dependence of the properties on carrier concentration and explaining the favorable thermoelectric properties.

4 RevTeX pages (10pt), 3 embedded figures

Cited by in corpus (37)

• BoltzTraP. A code for calculating band-structure dependent quantities
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Electronic properties and applications of MXenes: a theoretical review
• Phosphorene nanoribbon as a promising candidate for thermoelectric applications
• High three dimensional thermoelectric performance from low dimensional bands
• Thermoelectric properties of AgGaTe${}_2$ and related chalcopyrite structure materials
• Electronic fitness function for screening semiconductors as thermoelectric materials
• Accelerated screening of thermoelectric materials by first-principles computations of electron-phonon scattering
• Thermal Transport for Many Body Tight-Binding Models
• Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study
• High-throughput exploration of alloying as design strategy for thermoelectrics
• First Principles Study of Zn-Sb Thermoelectrics
• Characterization of rattling in relation to thermal conductivity: ordered half-Heusler semiconductors
• Electronic Structure and Thermoelectric Prospects of Phosphide Skutterudites
• High thermoelectric performance can be achieved in black phosphorus
• Competing Ground States in Triple-layered Sr4Ru3O10: Verging on Itinerant Ferromagnetism with Critical Fluctuations
• A large new family of filled skutterudites stabilized by electron count
• Optical Properties of MFe_4P_12 filled skutterudites
• Potential thermoelectric performance of hole-doped Cu2O
• Thermopower of SnTe from Boltzmann Transport Calculations
• Ferromagnetically correlated clusters in semi-metallic Ru2NbAl Heusler alloy
• Efficient thermoelectric materials using nonmagnetic double perovskites with $d^0$/$d^6$ band filling
• N-Type Oxide Thermoelectrics Via Visual Search Strategies
• Theoretical search for Chevrel phase based thermoelectric materials
• Enhanced Thermoelectric Properties of Dirac Semimetal Cd3As2
• Intrinsic ultralow lattice thermal conductivity of the unfilled skutterudite FeSb${}_3$
• First-principles modeling of the thermoelectric properties of SrTiO${}_3$/SrRuO${}_3$ superlattices
• Prediction of Room Temperature High Thermoelectric Performance in n-type La(Ru,Rh)4Sb12
• Thermoelectric transport trends in group 4 half-Heusler alloys
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Pisarenko's Formula for the Thermopower
• Theoretical study of the thermoelectric properties of SiGe nanotubes
• Magnetism in Na-filled Fe-based skutterudites
• Band gap renormalization, carrier mobility, and transport in Mg${}_2$Si and Ca${}_2$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
• Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
• High-throughput screening of quaternary compounds and new insight for excellent thermoelectric performance