Thermopower of correlated semiconductors : application to FeAs2 and FeSb2

Abstract

We investigate the effect of electronic correlations onto the thermoelectricity of semi-conductors and insulators. Appealing to model considerations, we study various many-body renormalizations that enter the thermoelectric response. We find that, contrary to the case of correlated metals, correlation effects do not per se enhance the Seebeck coefficient or the figure of merit, for the former of which we give an upper bound in the limit of vanishing vertex corrections. For two materials of current interest, FeAs2 and FeSb2, we compute the electronic structure and thermopower. We find FeAs2 to be well described within density functional theory, and the therefrom deduced Seebeck coefficient to be in quantitative agreement with experiment. The capturing of the insulating ground state of FeSb2, however, requires the inclusion of many-body effects, in which we succeed by applying the GW approximation. Yet, while we get qualitative agreement for the thermopower of FeSb2 at intermediate temperatures, the tremendously large Seebeck coefficient at low temperatures is found to violate our upper bound, suggesting the presence of decisive (e.g. phonon mediated) vertex corrections.

arXiv comment15 pages, 6 figures

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• The GW method
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• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Low-temperature magnetotransport of narrow-gap semiconductor FeSb2
• Merging GW with DMFT and non-local correlations beyond
• Large Seebeck effect in the electron-doped FeAs${}_2$ driven by quasi one dimensional pudding-mold type band
• Unified picture for the colossal thermopower compound FeSb${}_2$
• Electronic thermoelectric power factor and metal-insulator transition in FeSb2
• Electronic correlations in FeGa${}_3$ and the effect of hole doping on its magnetic properties
• Highly Dispersive Electron Relaxation and Colossal Thermoelectricity in the Correlated Semiconductor FeSb${}_2$
• Unchanged thermopower enhancement at the semiconductor-metal transition in correlated FeSb${}_{2-x}$Te${}_x$
• Entropy, frustration and large thermopower of doped Mott insulators on the fcc lattice
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Enhancement of the thermoelectric properties in doped FeSb${}_2$ bulk crystals
• Towards ab initio calculations with the dynamical vertex approximation
• Metallic surface states in a correlated d-electron topological Kondo insulator candidate FeSb2
• Vacancy defect control of colossal thermopower in FeSb2
• Unusual electronic and vibrational properties in the colossal thermopower material FeSb${}_2$
• Anisotropic Correlated Electronic Structure of Colossal Thermopower Marcasite FeSb${}_2$
• Resistivity saturation in Kondo insulators
• Origin of the energy gap in the narrow-gap semiconductor FeSb2 revealed by high-pressure magnetotransport measurements
• Tuning thermoelectric power factor by crystal-field and spin-orbit couplings in Kondo lattice materials
• Enhanced electron correlations in FeSb${}_2$
• Maximum entropy analytic continuation for frequency-dependent transport coefficients with non-positive spectral weight
• Study for material analogs of FeSb${}_2$: material design for thermoelectric materials
• Enhanced Thermoelectric Power and Electronic Correlations in RuSe${}_2$
• Electronic Griffiths Phase in the Te - Doped Semiconductor FeSb${}_2$
• Multi-orbital Effects on Thermoelectric Properties of Strongly Correlated Materials
• Extraordinary Bulk Insulating Behavior in the Strongly Correlated Materials FeSi and FeSb${}_2$
• Thermopower of the Correlated Narrow Gap Semiconductor FeSi and Comparison to RuSi
• LinReTraCe: The Linear Response Transport Centre
• FeAs${}_2$ formation and electronic nematic ordering: Analysis in terms of structural transformations
• Enhancement of the effective disorder potential and the thermopower in Na${}_x$CoO${}_2$ through the electron-phonon coupling
• Electronic structure and thermoelectric properties of CoAsSb with post-DFT approaches
• Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa${}_3$
• Origin of anomalous temperature dependence of Nernst effect in narrow-gap semiconductors
• Universal transport at Lifshitz metal-insulator transitions in two dimensions
• Prototypical many-body signatures in transport properties of semiconductors