Related papers: Enhanced electron correlations in FeSb$_2$
Pyrite FeS$_2$ has been investigated for a wide range of applications, including thermoelectrics due to previous observation of large thermopower at room-temperature. However, the values of thermopower reported in the literature is…
The two-band Hubbard model with the density of states obtained from the band calculation is applied for FeSi, which is suggested to be a Kondo insulator or a correlated band insulator. Using this model, the correlation effects on FeSi are…
The electronic structure and intrinsic magnetic properties of $\text{Fe}_2\text{AlB}_2$-related compounds and their alloys have been investigated using density functional theory. For $\text{Fe}_2\text{AlB}_2$, the crystallographic $a$ axis…
We have investigated the electronic structures of newly discovered superconductor FeSe1-x by bulk-sensitive photoemission spectroscopy (PES). The large Fe 3d spectral weight is located in the vicinity of the Fermi level (EF) and it…
Superconductors close to quantum phase transitions often exhibit a simultaneous increase of electronic correlations and superconducting transition temperatures. Typical examples are given by the recently discovered iron-based…
The potential of Fe2TiSn full-Heusler compounds for thermoelectric applications has been suggested theoretically, but not yet grounded experimentally, due to the difficulty of obtaining reproducible, homogeneous, phase pure and defect free…
We present a comparison of electronic structure of MgB2 and TaB2, the two new superconductors, as well as VB2, calculated using full-potential, density- functional-based methods in P6/mmm crystal structure. Our results, described in terms…
We carried out combined transport and optical measurements for BaFe2As2 and five isostructural transition-metal (TM) pnictides. The low-energy optical conductivity spectra of these compounds are, to a good approximation, decomposed into a…
The so-called "strange metal phase" [1] of high temperature (high Tc) superconductors remains at the heart of the high Tc mystery. Better experimental data and insightful theoretical work would improve our understanding of this enigmatic…
Rare-earth superhydrides have attracted considerable attention because of their high critical superconducting temperature under extreme pressures. They are known to have localized valence electrons, implying strong electronic correlations.…
By using ab initio electronic structure calculations here we report the three new full Heusler alloys which are possessing very good thermoelectric behavior and expected to be synthesized in the laboratories. These are Fe2 ScP, Fe2 ScAs and…
The fundamental controversy about the electronic structure for 3d-electron states in FeBr2 is discussed. We advocate for the localized electron atomic-like many-electron crystal-field approach that yields the discrete energy spectrum, in…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
In FeSe-derived superconductors, the lack of a systematic and clean control on the carrier concentration prevents the comprehensive understanding on the phase diagram and the interplay between different phases. Here by K dosing and angle…
We present detailed LDA'+DMFT investigation of doping dependence of correlation effects in novel K{1-x}Fe{2-y}Se2 superconductor. Calculations were performed at four different hole doping levels, starting from hypothetical stoichiometric…
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
We show that synthesis-induced Metal -Insulator transition (MIT) for electronic transport along the orthorombic c axis of FeSb$_{2}$ single crystals has greatly enhanced electrical conductivity while keeping the thermopower at a relatively…
Understanding the physics of strongly correlated electronic systems has been a central issue in condensed matter physics for decades. In transition metal oxides, strong correlations characteristic of narrow $d$ bands is at the origin of…
We compute the compressibility of the conduction electrons in both bulk orthorhombic FeSe and monolayer FeSe on SrTiO$_3$ substrate, including dynamical electronic correlations within slave-spin mean-field + density-functional theory.…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…