Electronic and thermoelectric properties of Fe2VAl: The role of defects and disorder

Abstract

Using first-principles calculations, we show that Fe2VAl is an indirect band gap semiconductor. Our calculations reveal that its, sometimes assigned, semimetallic character is not an intrinsic property but originates from the antisite defects and site disorder, which introduce localized ingap and resonant states changing the electronic properties close to band gap. These states negatively affect the thermopower S and power factor PF=S^2σ, decreasing the good thermoelectric performance of intrinsic Fe2VAl.

4 pages, 6 figures, thermoelectric properties, electronic structure and transport properties, effect of antisite defects and disorder on electronic and transport properties

References in corpus (4)

• BoltzTraP. A code for calculating band-structure dependent quantities
• A More Accurate Generalized Gradient Approximation for Solids
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• Structure and magnetic order in Fe2+xV1-xAl

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• Superparamagnetic and metal-like Ru2TiGe: a propitious thermoelectric material
• Quantum-Many-Body Intermetallics: Phase Stability of Fe${}_3$Al and Small-Gap Formation in Fe${}_2$VAl
• Magnetic instabilities in doped Fe${}_{2}YZ$ full-Heusler thermoelectric compounds
• Effects of Antisite Defects on Seebeck Coefficient in Fe_2VAl -- Analyses based on Bipolar Random Anderson Model