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BaFe2Se3 is a potential superconductor material exhibiting transition at 11 K and ambient pressure. Here we extended the structural and performed electrical resistivity measurements on this compound up to 51 GPa and 20 GPa, respectively, in order to distinguish if the superconductivity in this sample is intrinsic to the BaFe2Se3 phase or if it is originating from minor FeSe impurities that show a similar superconductive transition temperature. The electrical resistance measurements as a function of pressure show that at 5 GPa the superconducting transition is observed at around 10 K, similar to the one previously observed for this sample at ambient pressure. This indicates that the superconductivity in this sample is intrinsic to the BaFe2Se3 phase and not to FeSe with Tc > 20 K at these pressures. Further increase in pressure suppressed the superconductive signal and the sample remained in an insulating state up to the maximum achieved pressure of 20 GPa. Single-crystal and powder X-ray diffraction measurements revealed two structural transformations in BaFe2Se3: a second order transition above 3.5 GPa from Pnma (CsAg2I3-type structure) to Cmcm (CsCu2Cl3-type structure) and a first order transformation at 16.6 GPa. Here, {gamma}-BaFe2Se3 transforms into {delta}-BaFe2Se3 (Cmcm, CsCu2Cl3-type average structure) via a first order phase transition mechanism. This transitions is characterized by a significant shortening of the b lattice parameter of {gamma}-BaFe2Se3 (17%) and accompanied by an anisotropic expansion in the orthogonal ac plane at the transition point.
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BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to show superconductivity at ~ 11 K, exhibits a pressure-dependent structural transition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, as evidenced from pressure-dependent synchrotron powder diffraction data. Temperature-dependent synchrotron powder diffraction data indicate an evolution of the room-temperature BaFe2Se3 structure towards a high symmetry CsCu2Cl3 form upon heating. Around 425 K BaFe2Se3 undergoes a reversible, first order isostructural transition, that is supported by the differential scanning calorimetry data. The temperature-dependent structural changes occur in two stages, as determined by the alignment of the FeSe4 tetrahedra and corresponding adjustments of the positions of Ba atoms. On further heating, a second order phase transformation into the Cmcm structure is observed at 660 K. A rather unusual combination of isostructural and second-order phase transformations is parameterized within phenomenological theory assuming high-order expansion of Landau potential. A generic phase diagram mapping observed structures is proposed on the basis of the parameterization.
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride exhibits extensive polymorphism at low pressures, and we find two new phases for this compound - the silica moganite and CaCl2 structures - which are stable over the wide pressure range 12-57 GPa. For magnesium fluoride, our searching results show that the orthorhombic `O-I TiO2 structure (Pbca, Z=8) is stable for this compound between 40 and 44 GPa. Our searches find no new phases at the static-lattice level for calcium difluoride between 0 and 70 GPa; however, a phase with P62m symmetry is close to stability over this pressure range, and our calculations predict that this phase is stabilised at high temperature. The P62m structure exhibits an unstable phonon mode at large volumes which may signal a transition to a superionic state at high temperatures. The Group-II difluorides are isoelectronic to a number of other AB2-type compounds such as SiO2 and TiO2, and we discuss our results in light of these similarities.
Experiments under hydrostatic and uniaxial pressure serve not only as a guide in the synthesis of materials with superior superconducting properties but also allow a quantitative test of theoretical models. In this chapter the pressure dependence of the superconducting properties of elemental, binary, and multi-atom superconductors are explored, with an emphasis on those exhibiting relatively high values of the transition temperature Tc. In contrast to the vast majority of superconductors, where Tc decreases under pressure, in the cuprate oxides Tc normally increases. Uniaxial pressure studies give evidence that this increase arises mainly from the reduction in the area of the CuO2 planes (Tc approximately proportional to inverse square area), rather than in the separation between the planes, thus supporting theoretical models which attribute the superconductivity primarily to intraplanar pairing interactions. More detailed information would be provided by future experiments in which the hydrostatic and uniaxial pressure dependences of several basic parameters, such as Tc, the superconducting gap, the pseudo-gap, the carrier concentration, and the exchange interaction are determined for a given material over the full range of doping.
High-entropy alloys (HEAs) are at the focus of current research for their diverse properties, including superconductivity and structural polymorphism. However, the polymorphic transition has been observed only in nonsuperconducting HEAs and mostly under high pressure. Here we report the discovery of superconductivity and temperature-driven polymorphism in the (V$_{0.5}$Nb$_{0.5}$)$_{3-x}$Mo$_{x}$Al$_{0.5}$Ga$_{0.5}$ (0.2 $leq$ $x$ $leq$ 1.4) HEAs. It is found that the as-cast HEA is of a single body-centered cubic (bcc) structure for $x$ = 0.2 and a mixture of the bcc and A15 structures for higher $x$ values. Upon annealing, the bcc structure undergoes a polymorphic transformation to the A15 one and all HEAs exhibits bulk superconductivity. For $x$ = 0.2, whereas the bcc polymorph is not superconducting down to 1.8 K, the A15 polymorph has a superconducting transition temperature $T_{rm c}$ of 10.2 K and an estimated zero-temperature upper critical field $B_{rm c2}$(0) of 20.1 T, both of which are the highest among HEA superconductors. With increasing Mo content $x$, both $T_{rm c}$ and $B_{rm c2}$(0) of the A15-type HEAs decrease, yet the large ratio of $B_{rm c2}$(0)/$T_{rm c}$ signifies a disorder-induced enhancement of the upper critical field over a wide $x$ range. The decrease in $T_{rm c}$ is attributed to the decrease in both the electronic specific-heat coefficient and electron-phonon coupling strength. Furthermore, the valence electron count dependence of $T_{rm c}$, which is different from both the binary A15 and other structurally different HEA superconductors, suggests that $T_{rm c}$ may be increased further by reducing the number of valence electrons. Our results not only uncover HEA superconductors of a new structural type, but also provide the first example of polymorphism dependent superconductivity in HEAs.
We present results of LDA calculations (band structure, densities of states, Fermi surfaces) for possible iron based superconductor BaFe2Se3 (Ba123) in normal (paramagnetic) phase. Results are briefly compared with similar data on prototype BaFe2As2 and (K,Cs)Fe2Se2 superconductors. Without doping this system is antiferromagnetic with T_N^{exp}~250K and rather complicated magnetic structure. Neutron diffraction experiments indicated the possibility of two possible spin structures (antiferromagnetically ordered plaquettes or zigzags), indistinguishable by neutron scattering. Using LSDA calculated exchange parameters we estimate Neel temperatures for both spin structures within the molecular field approximation and show tau_1 (plaquettes) spin configuration to be more favorable than tau_2 (zigzags).
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