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The spectral conductivity, i.e., the electrical conductivity as a function of the Fermi energy, is a cornerstone in determining the thermoelectric transport properties of electrons. However, the spectral conductivity depends on sample-specific properties such as carrier concentrations, vacancies, charge impurities, chemical compositions, and material microstructures, making it difficult to relate the experimental result with the theoretical prediction directly. Here, we propose a data-driven approach based on machine learning to reconstruct the spectral conductivity and chemical potential from the thermoelectric transport data. Using this machine learning method, we first demonstrate that the spectral conductivity and temperature-dependent chemical potentials can be recovered within a simple toy model. In a second step, we apply our method to experimental data in doped one-dimensional telluride Ta$_4$SiTe$_4$~[T. Inohara, \textit{et al.}, Appl. Phys. Lett. \textbf{110}, 183901 (2017)] to reconstruct the spectral conductivity and chemical potential for each sample. Furthermore, the thermal conductivity of electrons and the maximal figure of merit $ZT$ are estimated from the reconstructed spectral conductivity, which provides accurate estimates beyond the Wiedemann-Franz law. Our study clarifies the connection between the thermoelectric transport properties and the low-energy electronic states of real materials, and establishes a promising route to incorporate experimental data into traditional theory-driven workflows., 10 pages, 9 figures. Accepted version for Journal of the Physical Society of Japan

Orbital magnetic susceptibility involves rich physics such as interband effects despite of its conceptual simplicity. In order to appreciate the rich physics related to the orbital magnetic susceptibility, it is essential to derive a formula to decompose the susceptibility into the contributions from each band. Here, we propose a scheme to perform this decomposition using the modified Wannier functions. The derived formula nicely decomposes the susceptibility into intraband and interband contributions, and from the other aspect, into itinerant and local contributions. The validity of the formula is tested in a couple of simple models. Interestingly, it is revealed that the quality of the decomposition depends on the degree of localization of the used Wannier functions. The formula here complements another formula using Bloch functions, or the formula derived in the semiclassical theory, which deepens our understanding of the orbital magnetic susceptibility and may serve as a foundation of a better computational method. The relationship to the Berry curvature in the present scheme is also clarified.

In this letter, we address magnetization switching by oxygen adsorption in porous metal-organic framework systems. To this end, we construct a simple localized spin model combined with a Langmuir-type formula for oxygen adsorption and study its finite-temperature properties using Monte Carlo simulation. We successfully explain the main features of this phenomenon, such as the discontinuous changes in magnetic states, sensitivity of the magnetic transition temperatures to oxygen pressure, and absence of singularities in adsorbed oxygen. Based on this model, we also reproduce the observed magnetic transition temperatures for a typical value of oxygen adsorption energy., 5 pages, 2 figures

To understand the unexpectedly high thermoelectric performance observed in the thin-film Heusler alloy Fe$_2$V$_{0.8}$W$_{0.2}$Al, we study the magnon drag effect, generated by the tungsten based impurity band, as a possible source of this enhancement, in analogy to the phonon drag observed in FeSb$_2$. Assuming that the thin-film Heusler alloy has a conduction band integrating with the impurity band, originated by the tungsten substitution, we derive the electrical conductivity $L_{11}$ based on the self-consistent t-matrix approximation and the thermoelectric conductivity $L_{12}$ due to magnon drag, based on the linear response theory, and estimate the temperature dependent electrical resistivity, Seebeck coefficient and power factor. Finally, we compare the theoretical results with the experimental results of the thin-film Heusler alloy to show that the origin of the exceptional thermoelectric properties is likely to be due to the magnon drag related with the tungsten-based impurity band., Comment: 5+3 pages, 3+2 figures

A theory for anomalous enhancement of NMR relaxation rate $1/T_{1}T$ of $^{125}$Te toward zero temperature observed in Pb$_{1-x}$Tl$_{x}$Te ($x$=0.01) is presented on the idea of the charge Kondo effect of valence skipping element Tl. It is found that such enhancement in $1/T_{1}T$ is caused through enhancement of the pair-hopping and inter-orbital interactions between 6s electrons localized on Tl site and conduction electrons doped in the hole band the semiconductor PbTe, which is the heart of the charge Kondo effect. It is also found that the Knight shift is not influenced in the temperature region where the relaxation rate is enhanced which is consistent with the experimental observation showing that the Korringa relation is apparently broken., Comment: 28 pages, 12 figures, ver.2, to be submitted to J. Phys. Soc. Jpn

We present a theory of negative Coulomb drag in capacitively coupled quantum wires based on the commensurability of the electron density and the long-range nature of the Coulomb interaction in the Tomonaga-Luttinger liquid. The commensurability introduces a notion of doped particles and holes. We point out that the long-range interaction allows a particle-hole pairing over the wires and that the particle-hole pairing brings about the positive drag of holes, that is, the negative drag.

We discuss a role of the localized $��$ orbital, which exists around the defect, on the defect-induced Kondo effect in graphene by a numerical renormalization group study. We find that the localized $��$ orbital assists this Kondo effect, and the Kondo temperature is sensitive to the broadening of the localized $��$ orbital. Secondly, we focus on the negative magnetoresistance of this Kondo effect. In the experimental result, it has been shown that the negative magnetoresistance is ten times larger than the usual Kondo effect. In order to clarify the mechanism of the "magnetic sensitive" Kondo effect, as a first step, we study an orbital magnetic field dependence of the localized $��$ orbital by a tight-binding model with a Peierls phase. We find that as the magnetic field increases, the spectral width of the localized $��$ orbital increases and the local DOS at the Fermi level decreases. Since the Kondo temperature is strongly dependent of the broadening of the localized $��$ orbital, it is expected that this Kondo effect is sensitive to the orbital magnetic field as observed in the experiment., 10 pages, 6 figures. To be published in J. Phys. Conf. Series

Transition metal-phtahalocyanine(Pc) compound, TPP[Fe(Pc)(CN)$_2$]$_2$, which is one of molecular conductors of charge transfer type with 3/4-filled conduction band consisting of LUMO of Pc molecules, shows characteristic features in transport and magnetic properties resulting from localized magnetic moments $S=1/2$ associated with Fe$^{+3}$ atoms. We construct an effective tight-binding model of this system and study the mechanism of exchange interaction, $J$, between $d$ and $��$ electrons based on both second order perturbation of transfer integrals between $d$ and $��$ orbitals and numerical diagonalization. It is found that there is no hybridization between $d$-orbitals and LUMO of $��$-orbitals and then super-exchange interaction in the Anderson model does not exist. Instead, processes associated with Hund's rule both on $d$ and $��$ orbitals, which may be called "the double Hund's exchange mechanism", turn out to play important roles and the sign of resultant $J$ can be either ferromagnetic or antiferromagnetic depending on model parameters because of competition among various processes. By taking account of magnetic anisotropy due to spin-orbit interactions and comparing with experimental results, it is indicated that $J$ is antiferromagnetic and of the order of 100K., 8 pages, 8 figures, Accepted for publication in J. Phys. Soc. Jpn

Theoretical studies on the possible origin of room temperature ferromagnetism (ferromagnetic once crystallized) in the molecular transition metal complex, V(TCNE)_x (1.5, Accepted for publication in J. Phys. Soc. Jpn. Vol.79 (2010), No. 3 (March issue), in press; 6 pages, 8 figures