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Register a new userRole of Hydrogen in the Electronic Properties of CaFeAsH-based Superconductors
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The electronic and magnetic properties of the new hydride superconductor CaFeAsH, which superconducts up to 47 K when electron-doped with La, and the isovalent alloy system CaFeAsH$_{1-x}$F$_x$ are investigated using density functional based methods. The $vec Q = (pi,pi,0)$ peak of the nesting function $xi(vec q)$ is found to be extremely strong and sharp, and additional structure in $xi(vec q)$ associated with the near-circular Fermi surfaces (FSs) that may impact low energy excitations is quantified. The unusual band introduced by H, which shows strong dispersion perpendicular to the FeAs layers, is shown to be connected to a peculiar van Hove singularity just below the Fermi level. This band provides a three dimensional electron ellipsoid Fermi surface not present in other Fe-based superconducting materials nor in CaFeAsF. Electron doping by 25% La or Co has minor affect on this ellipsoid Fermi surface, but suppresses FS nesting strongly, consistent with the viewpoint that eliminating strong nesting and the associated magnetic order allows high T$_c$ superconductivity to emerge. Various aspects of the isovalent alloy system CaFeAsH$_{1-x}$F$_x$ and means of electron doping are discussed in terms of influence of incipient bands.
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We have investigated the electrical resistivity, Seebeck coefficient and thermal conductivity of PdTe2 and 4% Cu intercalated PdTe2 compounds. Electrical resistivity for the compounds shows Bloch-Gruneisen type linear temperature (T) dependence for 100 K < T < 480 K, and Fermi liquid behavior (~ T^2) below 50 K. Seebeck coefficient data exhibit strong competition between Normal (N) and Umklapp (U) scattering processes at low T. Though our results indicate the transfer of charge carriers to PdTe2 upon Cu intercalation, it is difficult to discern any change in the Fermi surface of the compound by Nordheim-Gorter plots. The estimated Fermi energies of the compounds are quite comparable to good metals Cu, Ag and Au. The low T, thermal conductivity (k) of the compounds is strongly dominated by the electronic contribution, and exhibits a rare linear T dependence below 10 K. However, high T, k(T) shows usual 1/T dependence, dominated by U scattering process. The electron phonon coupling parameters, estimated from the low T, specific heat data and first principle electronic structure calculations suggest that PdTe2 and Cu0.04PdTe2 are intermediately coupled superconductors.
Charge order in cuprate superconductors is a possible source of anomalous electronic properties in the underdoped regime. Intra-unit cell charge ordering tendencies point to electronic nematic order involving oxygen orbitals. In this context we investigate charge instabilities in the Emery model and calculate the charge susceptibility within diagrammatic perturbation theory. In this approach, the onset of charge order is signalled by a divergence of the susceptibility. Our calculations reveal three different kinds of order: a commensurate ($q=0$) nematic order, and two incommensurate nematic phases with modulation wavevectors that are either axial or oriented along the Brillouin zone diagonal. We examine the nematic phase diagram as a function of the filling, the interaction parameters, and the band structure. We also present results for the excitation spectrum near the nematic instability, and show that a soft nematic mode emerges from the particle-hole continuum at the transition. The Fermi surface reconstructions that accompany the modulated nematic phases are discussed with respect to their relevance for magneto-oscillation and photoemission measurements. The modulated nematic phases that emerge from the three-band Emery model are compared to those found previously in one-band models.
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold. Correlation effects being taken into account results in suppression of the $e_g$ hole pockets at the Fermi surface in agreement with recent angle-resolved photo-emission spectroscopy (ARPES) experiments. In the Gutzwiller approximation the bilayer splitting is significantly reduced due to the correlation effects. The formation of high spin (HS) state in Co $d$-shell was shown to be very improbable.
The momentum dependence of the nematic order parameter is an important ingredient in the microscopic description of iron-based high-temperature superconductors. While recent reports on FeSe indicate that the nematic order parameter changes sign between electron and hole bands, detailed knowledge is still missing for other compounds. Combining angle-resolved photoemission spectroscopy (ARPES) with uniaxial strain tuning, we measure the nematic band splitting in both FeSe and BaFe$_2$As$_2$ without interference from either twinning or magnetic order. We find that the nematic order parameter exhibits the same momentum dependence in both compounds with a sign change between the Brillouin center and the corner. This suggests that the same microscopic mechanism drives the nematic order in spite of the very different phase diagrams.
We determine the work functions of the iron arsenic compounds $A$Fe$_2$As$_2$ ($A=mathrm{Ca, Ba, Cs}$) using photoemission spectroscopy to be 2.7 eV for CaFe$_2$As$_2$, 1.8 eV for BaFe$_2$As$_2$, and 1.3 eV for CsFe$_2$As$_2$. The work functions of these 122 iron-based superconductors track those of the elementary metal $A$ but are substantially smaller. The most likely explanation of this observation is that the cleaving surface exposes only half an $A$-layer. The low work function and good photoemission cross section of BaFe$_2$As$_2$ and CsFe$_2$As$_2$ enable photoemission even from a common white LED light.
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