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Register a new userA first principles study on the electronic and magnetic properties of Ba$_{1-x}$K$_x$Fe$_2$As$_2$
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We report a systematic first-principles study on the recent discovered superconducting Ba$_{1-x}$K$_x$Fe$_2$As$_2$ systems ($x$ = 0.00, 0.25, 0.50, 0.75, and 1.00). Previous theoretical studies strongly overestimated the magnetic moment on Fe of the parent compound BaFe$_2$As$_2$. Using a negative on-site energy $U$, we obtain a magnetic moment 0.83 $mu_B$ per Fe, which agrees well with the experimental value (0.87 $mu_B$). K doping tends to increase the density of states at fermi level. The magnetic instability is enhanced with light doping, and is then weaken by increasing the doping level. The energetics for the different K doping sites are also discussed.
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Single crystals of Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$, $x<0.37$, have been grown and characterized by structural, magnetic and transport measurements. These measurements show that the structural/magnetic phase transition found in pure BaFe$_2$As$_2$ at 134 K is suppressed monotonically by Ru doping, but, unlike doping with TM=Co, Ni, Cu, Rh or Pd, the coupled transition seen in the parent compound does not detectably split into two separate ones. Superconductivity is stabilized at low temperatures for $x>0.2$ and continues through the highest doping levels we report. The superconducting region is dome like, with maximum T$_c$ ($sim16.5$ K) found around $xsim 0.29$. A phase diagram of temperature versus doping, based on electrical transport and magnetization measurements, has been constructed and compared to those of the Ba(Fe$_{1-x}$TM$_x$)$_2$As$_2$ (TM=Co, Ni, Rh, Pd) series as well as to the temperature-pressure phase diagram for pure BaFe$_2$As$_2$. Suppression of the structural/magnetic phase transition as well as the appearance of superconductivity is much more gradual in Ru doping, as compared to Co, Ni, Rh and Pd doping, and appears to have more in common with BaFe$_2$As$_2$ tuned with pressure; by plotting $T_S/T_m$ and $T_c$ as a function of changes in unit cell dimensions, we find that changed in the $c/a$ ratio, rather than changes in $c$, $a$ or V, unify the $T(p)$ and $T(x)$ phase diagrams for BaFe$_2$As$_2$ and Ba(Fe$_{1-x}$Ru$_x$)$_2$As$_2$ respectively.
Single crystals of BaFe$_2$As$_2$ and (Ba$_{0.55}$K$_{0.45}$)Fe$_2$As$_2$ have been grown out of excess Sn with 1% or less incorporation of solvent. The crystals are exceptionally micaceous, are easily exfoliated and can have dimensions as large as 3 x 3 x 0.2 mm$^3$. The BaFe$_2$As$_2$ single crystals manifest a structural phase transition from a high temperature tetragonal phase to a low temperature orthorhombic phase near 85 K and do not show any sign of superconductivity down to 1.8 K. This transition can be detected in the electrical resistivity, Hall resistivity, specific heat and the anisotropic magnetic susceptibility. In the (Ba$_{0.55}$K$_{0.45}$)Fe$_2$As$_2$ single crystals this transition is suppressed and instead superconductivity occurs with a transition temperature near 30 K. Whereas the superconducting transition is easily detected in resistivity and magnetization measurements, the change in specific heat near $T_c$ is small, but resolvable, giving $Delta C_p/gamma T_c approx 1$. The application of a 140 kOe magnetic field suppresses $T_c$ by only $sim 4$ K when applied along the c-axis and by $sim 2$ K when applied perpendicular to the c-axis. The ratio of the anisotropic upper critical fields, $gamma = H_{c2}^{perp c} / H_{c2}^{| c}$, varies between 2.5 and 3.5 for temperatures down to $sim 2$ K below $T_c$.
Combined neutron and x-ray diffraction experiments demonstrate the formation of a low-temperature minority tetragonal phase in Ba$_{0.76}$K$_{0.24}$Fe$_2$As$_2$ in addition to the majority magnetic, orthorhombic phase. A coincident enhancement in the magnetic ($frac{1}{2}$ $frac{1}{2}$ 1) peaks shows that this minority phase is of the same type that was observed in Ba$_{1-x}$Na$_x$Fe$_2$As$_2$ ($0.24 leq x leq 0.28$), in which the magnetic moments reorient along the $c$-axis. This is evidence that the tetragonal magnetic phase is a universal feature of the hole-doped iron-based superconductors.
The temperature dependent resistivity of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ (x = 0.23, 0.25, 0.28 and 0.4) single crystals and the angle dependent resistivity of superconducting Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ single crystals were measured in magnetic fields up to 9 T. The measurements of temperature dependent resistivity for samples with different doping levels revealed very high upper critical fields which increase with the transition temperature monotonously, and a very low superconducting anisotropy ratio $Gamma=H_{c2}^{ab}/H_{c2}^c approx$ 2. By scaling the resistivity in the frame of the anisotropic Ginzburg-Landau theory, the angle dependent resistivity of the Ba$_{0.6}$K$_{0.4}$Fe$_2$As$_2$ single crystal measured with different magnetic fields at a certain temperature collapsed onto one curve. As the only scaling parameter, the anisotropy $Gamma$ was determined alternatively for each temperature and was found to be between two and three.
We report inelastic x-ray scattering measurements of the in-plane polarized transverse acoustic phonon mode propagating along $qparallel$[100] in various hole-doped compounds belonging to the 122 family of iron-based superconductors. The slope of the dispersion of this phonon mode is proportional to the square root of the shear modulus $C_{66}$ in the $q rightarrow 0$ limit and, hence, sensitive to the tetragonal-to-orthorhombic structural phase transition occurring in these compounds. In contrast to a recent report for Ba(Fe$_{0.94}$Co$_{0.06}$)$_2$As$_2$ [F. Weber et al., Phys. Rev. B 98, 014516 (2018)], we find qualitative agreement between values of $C_{66}$ deduced from our experiments and those derived from measurements of the Youngs modulus in Ba$_{1-x}$(K,Na)$_x$Fe$_2$As$_2$ at optimal doping. These results provide an upper limit of about 50 {AA} for the nematic correlation length for the optimally hole-doped compounds. Furthermore, we also studied compounds at lower doping levels exhibiting the orthorhombic magnetic phase, where $C_{66}$ is not accessible by volume probes, as well as the C4 tetragonal magnetic phase.investigated
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