Thermoelectric properties of the unfilled skutteruditeFeSb3from first principles and Seebeck local probes

Hybrid quantum anomalous Hall effect at graphene-oxide interfaces

“…In order to model the Mn spin dynamics, we combine collinear first-principles and Monte Carlo techniques. In the Appendix we detail the model and comment on the choice of spin configurations for the fitting procedure, as well as the exchange correlation effects [24][25][26].…”

“…We find a change in J , which suggests it is sensitive to having enough configurations which are low-energy perturbations, but little change in J ⊥ , implying that the difference there is mostly due the density functional employed in the calculations. This is a very important topic for future study, and it is not obvious that hybrid functionals will perform more physically: with enough Hartree-Fock exchange some systems can be pushed (sometimes artificially) to become AFM [24][25][26], whereas here the opposite occurs: hybrid DFT reduces the AFM exchange. More accurate but computationally demanding methods such as the random phase approximation or ladder resummations will be needed as benchmarks.…”

Thermoelectric properties of heavy fermion CeRhIn5 using density functional theory combined with semiclassical Boltzmann theory

“…Therefore, many researches have been performed to explore new efficient TE materials and improve the efficiency of the available TE materials as renewable energy resources. [9][10][11][12][13][14][15][16][17][18] The thermoelectric efficiency of a material is characterized by its gure of merit (ZT) parameter, where Z is sS 2 k , s is the electrical conductivity, S is the Seebeck coefficient and k is the thermal conductivity of the compound. Usually, the ZT value is equal to or more than unity for an efficient thermoelectric material.…”

Collective-Goldstone-mode-induced ultralow lattice thermal conductivity in Sn-filled skutterudite SnFe4Sb12

“…Properties of skutterudites are highly sensitive to electron count, [11][12][13][14] which in turn can be tuned by charge donation from the filling site, by metal site (Fe,Co) alloying and by control of the defect chemistry. [14][15][16][17][18][19][20][21] Relevant to electron count, there are two classes of skutterudite filler atoms: highly electropositive fillers, such as alkaline, alkaline earth and rare earth elements, whose bonding, stability and electronic properties can be understood in terms of Zintl charge transfer to the host lattice, 21 and chemically active fillers such as Tl, In, and Sn. 22 Here we focus on the Sn filled compound SnFe 4 Sb 12 , which has been experimentally synthesized in thin film form.…”