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Register a new userCharge-doping-induced variation of BaFe$_2$As$_2$ electronic structure and the emerging physical effects
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We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe$_2$As$_2$ compound in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). The calculated mass enhancements showed that the electronic correlation varies systematically from weak to strong when moving from the heavily electron-doped regime to the heavily hole-doped one. Since the compound has a multi-orbital nature, the correlation is orbital-dependent and it increases as hole-doping increases. The Fe-3d$_{xy}$ (xy) orbital is much more correlated than the other orbitals, because it reaches its half-filled situation and has a narrower energy scale around the Fermi energy. Our findings can be consistently understood as the tendency of the heavily hole-doped BaFe$_2$As$_2$ compound to an orbital-selective Mott phase (OSMP). Moreover, the fact that the superconducting state of the heavily hole-doped BaFe$_2$As$_2$ is an extreme case of such a selective Mottness constrains the non-trivial role of the electronic correlation in iron-pnictide superconductors. In addition, the calculated spectral function shows a behavior that is compatible with experimental results reported for every charge-doped BaFe$_2$As$_2$ compound and clarifies the importance of the characterization of its physical effects on the material.
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We report the physical properties and electronic structure calculations of a layered chromium oxypnictide, Sr$_2$Cr$_3$As$_2$O$_2$, which crystallizes in a Sr$_2$Mn$_3$As$_2$O$_2$-type structure containing both CrO$_2$ planes and Cr$_2$As$_2$ layers. The newly synthesized material exhibits a metallic conduction with a dominant electron-magnon scattering. Magnetic and specific-heat measurements indicate at least two intrinsic magnetic transitions below room temperature. One is an antiferromagnetic transition at 291 K, probably associated with a spin ordering in the Cr$_2$As$_2$ layers. Another transition is broad, occurring at around 38 K, and possibly due to a short-range spin order in the CrO$_2$ planes. Our first-principles calculations indicate predominant two-dimensional antiferromagnetic exchange couplings, and suggest a KG-type (i.e. K$_2$NiF$_4$ type for CrO$_2$ planes and G type for Cr$_2$As$_2$ layers) magnetic structure, with reduced moments for both Cr sublattices. The corresponding electronic states near the Fermi energy are mostly contributed from Cr-3$d$ orbitals which weakly (modestly) hybridize with the O-2$p$ (As-4$p$) orbitals in the CrO$_2$ (Cr$_2$As$_2$) layers. The bare bandstructure density of states at the Fermi level is only $sim$1/4 of the experimental value derived from the low-temperature specific-heat data, consistent with the remarkable electron-magnon coupling. The title compound is argued to be a possible candidate to host superconductivity.
We studied the physical properties of two Kondo-lattice compounds, CeRu$_2$As$_2$ and CeIr$_2$As$_2$, by a combination of electric transport, magnetic and thermodynamic measurements. They are of ThCr$_2$Si$_2$-type and CaBe$_2$Ge$_2$-type crystalline structures, respectively. CeRu$_2$As$_2$ shows localized long-range antiferromagnetic ordering below $T_N$=4.3 K, with a moderate electronic Sommerfeld coefficient $gamma_0$=35 mJ/mol$cdot$K$^2$. A field-induced metamagnetic transition is observed near 2 T below $T_N$. Magnetic susceptibility measurements on aligned CeRu$_2$As$_2$ powders suggest that it has an easy axis and that the cerium moments align uniaxially along $mathbf{c}$ axis. In contrast, CeIr$_2$As$_2$ is a magnetically nonordered heavy-fermion metal with enhanced $gamma_0$$>$300 mJ/mol$cdot$K$^2$. The initial onset Kondo temperatures of the two compounds are respectively 6 K and 30 K. We discuss the role of the crystal structure to the strength of Kondo coupling. This work provides two new dense Kondo-lattice materials for further investigations on electronic correlation, quantum criticality and heavy-electron effects.
We present a method for producing high quality KCo2As2 crystals, stable in air and suitable for a variety of measurements. X-ray diffraction, magnetic susceptibility, electrical transport and heat capacity measurements confirm the high quality and an absence of long range magnetic order down to at least 2 K. Residual resistivity values approaching 0.25 $muOmega$~cm are representative of the high quality and low impurity content, and a Sommerfeld coefficient $gamma$ = 7.3 mJ/mol K$^2$ signifies weaker correlations than the Fe-based counterparts. Together with Hall effect measurements, angle-resolved photoemission experiments reveal a Fermi surface consisting of electron pockets at the center and corner of the Brillouin zone, in line with theoretical predictions and in contrast to the mixed carrier types of other pnictides with the ThCr2Si2 structure. A large, linear magnetoresistance of 200% at 14~T, together with an observed linear and hyperbolic, rather than parabolic, band dispersions are unusual characteristics of this metallic compound and may indicate more complex underlying behavior.
We performed angle resolved photoelectron spectroscopy (ARPES) studies on mechanically detwinned BaFe2As2. We observe clear band dispersions and the shapes and characters of the Fermi surfaces are identified. Shapes of the two hole pockets around the {Gamma}-point are found to be consistent with the Fermi surface topology predicted in the orbital ordered states. Dirac-cone like band dispersions near the {Gamma}-point are clearly identified as theoretically predicted. At the X-point, split bands remain intact in spite of detwinning, barring twinning origin of the bands. The observed band dispersions are compared with calculated band structures. With a magnetic moment of 0.2 ?B per iron atom, there is a good agreement between the calculation and experiment.
We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture, the density of states at the Fermi energy is only weakly doping dependent and that the main effect of doping is a change in the relative sizes of the electron and hole Fermi surfaces as required by Luttingers theory. This is a consequence of a change in As height with doping, in particular a shift of As towards Fe as holes are introduced in the Fe plane, as might be expected from simple ionic considerations. The main effect of doping is therefore a reduction in the degree of nesting of the Fermi surface. This provides a framework for understanding the approximate electron-hole symmetry in the phase diagrams of the Fe-As based superconductors.
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