Type-I superconductivity in noncentrosymmetric superconductor AuBe

The noncentrosymmetric superconductor AuBe have been investigated using the magnetization, resistivity, specific heat, and muon-spin relaxation/rotation measurements. AuBe crystallizes in the cubic FeSi-type B20 structure with superconducting transition temperature observed at $T_{c}$ = 3.2 $\pm$ 0.1 K. The low-temperature specific heat data, $C_{el}$(T), indicate a weakly-coupled fully gapped BCS superconductivity with an isotropic energy gap 2$\Delta(0)/k_{B}T_{c}$ = 3.76, which is close to the BCS value of 3.52. Interestingly, type-I superconductivity is inferred from the $\mu$SR measurements, which is in contrast with the earlier reports of type-II superconductivity in AuBe. The Ginzburg-Landau parameter is $\kappa_{GL}$ = 0.4 $<$ 1/$\sqrt{2}$. The transverse-field $\mu$SR data transformed in the maximum entropy spectra depicting the internal magnetic field probability distribution, P(H), also confirms the absence of the mixed state in AuBe. The thermodynamic critical field, $H_{c}$, calculated to be around 259 Oe. The zero-field $\mu$SR results indicate that time-reversal symmetry is preserved and supports a spin-singlet pairing in the superconducting ground state.Comment: 9 pages, 9 figure

Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys

Density functional calculations for K_{0.5}Li_{0.5}NbO_3 show strong A-site driven ferroelectricity, even though the average tolerance factor is significantly smaller than unity and there is no stereochemically active A-site ion. This is due to the frustration of tilt instabilities by A-site disorder. There are very large off-centerings of the Li ions, which contribute strongly to the anisotropy between the tetragonal and rhombohedral ferroelectric states, yielding a tetragonal ground state even without strain coupling.Comment: 4 pages, 5 figure

LaFeAsO1−x_{1-x}Fx_x: A low carrier density superconductor near itinerant magnetism

Density functional studies of 26K superconducting LaFeAs(O,F) are reported. We find a low carrier density, high density of states, $N(E_F)$ and modest phonon frequencies relative to $T_c$. The high $N(E_F)$ leads to proximity to itinerant magnetism, with competing ferromagnetic and antiferromagnetic fluctuations and the balance between these controlled by doping level. Thus LaFeAs(O,F) is in a unique class of high $T_c$ superconductors: high $N(E_F)$ ionic metals near magnetism.Comment: Shortened published form. Typos correcte

Properties of KCo2_2As2_2 and Alloys with Fe and Ru: Density Functional Calculations

Electronic structure calculations are presented for KCo$_2$As$_2$ and alloys with KFe$_2$As$_2$ and KRu$_2$As$_2$. These materials show electronic structures characteristic of coherent alloys, with a similar Fermi surface structure to that of the Fe-based superconductors, when the $d$ electron count is near six per transition metal. However, they are less magnetic than the corresponding Fe compounds. These results are discussed in relation to superconductivity.Comment: 5 page

Electronic Structure and Bulk Spin Valve Behavior in Ca3_3Ru2_2O7_7

We report density functional calculations of the magnetic properties and Fermiology of Ca$_3$Ru$_2$O$_7$. The ground state consists of ferromagnetic bilayers, stacked antiferromagnetically. The bilayers are almost but not exactly half-metallic. In the ferromagnetic state opposite spin polarizations are found for in-plane and out-of-plane transport. Relatively high out of plane conductivity is found for the majority spin, which is relatively weakly conductive in-plane. In the ground state in-plane quantities are essentially the same, but the out of plane transport is strongly reduced.Comment: 5 page

Electronic structure of Ba(Fe,Ru)2As2 and Sr(Fe,Ir)2As2 alloys

The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In particular, the isoelectronic substitution of Fe by Ru does not provide doping, but rather suppresses the spin density wave characteristic of the pure Fe compound by a reduction in the Stoner enhancement and an increase in the band width due hybridization involving Ru. The electronic structure near the Fermi level otherwise remains quite similar to that of BaFe$_{2}$As$_{2}$. The behavior of the Ir alloy is similar, except that in this case there is additional electron doping

Prediction of Room Temperature High Thermoelectric Performance in n-type La(Ru,Rh)4Sb12

First principles calculations are used to investigate the band structure and the transport related properties of unfilled and filled 4d skutterudite antimonides. The calculations show that, while RhSb3 and p-type La(Rh,Ru)4Sb12 are unfavorable for thermoelectric application, n-type La(Rh,Ru)4Sb12 is very likely a high figure of merit thermoelectric material in the important temperature range 150-300 K.Comment: 3 pages, 3 figures. To appear, Appl. Phys. Let