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We present a detailed quantum oscillation study of the Fermi surface of the recently discovered Yb-based heavy fermion superconductor beta-YbAlB4. We compare the data, obtained at fields from 10 to 45 T, to band structure calculations performed using the local density approximation. Analysis of the data suggests that f holes participate in the Fermi surface up to the highest magnetic fields studied. We comment on the significance of these findings for the unconventional superconducting properties of this material.

We present a detailed quantum oscillation study of the Fermi surface of the recently discovered Yb-based heavy fermion superconductor beta-YbAlB4. We compare the data, obtained at fields from 10 to 45 T, to band structure calculations performed using the local density approximation. Analysis of the data suggests that f holes participate in the Fermi surface up to the highest magnetic fields studied. We comment on the significance of these findings for the unconventional superconducting properties of this material.

The occurrence of superconductivity in doped SrTiO 3 at low carrier densities points to the presence of an unusually strong pairing interaction that has eluded understanding for several decades. We report experimental results showing the pressure dependence of the superconducting transition temperature, T c , near to optimal doping that sheds light on the nature of this interaction. We find that T c increases dramatically when the energy gap of the ferroelectric critical modes is suppressed, i.e., as the ferroelectric quantum critical point is approached in a way reminiscent to behaviour observed in magnetic counterparts. However, in contrast to the latter, the coupling of the carriers to the critical modes in ferroelectrics is predicted to be small. We present a quantitative model involving the dynamical screening of the Coulomb interaction and show that an enhancement of T c near to a ferroelectric quantum critical point can arise due to the virtual exchange of longitudinal hybrid-polar-modes, even in the absence of a strong coupling to the transverse critical modes.

Yttria stabilized zirconia (YSZ) is an important oxide ion conductor used in solid oxide fuel cells, oxygen sensing devices, and for oxygen separation. Doping pure zirconia (ZrO 2 ) with yttria (Y 2 O 3 ) stabilizes the cubic structure against phonon induced distortions and this facilitates high oxide ion conductivity. The local atomic structure of the dopant is, however, not fully understood. X-ray and neutron diffraction experiments have established that, for dopant concentrations below 40 mol% Y 2 O 3 , no long range order is established. A variety of local structures have been suggested on the basis of theoretical and computational models of dopant energetics. These studies have been restricted by the difficulty of establishing force field models with predictive accuracy or exploring the large space of dopant configurations with first principles theory. In the current study a comprehensive search for all symmetry independent configurations (2857 candidates) is performed for 6.7 mol% YSZ modelled in a 2 × 2 × 2 periodic supercell using gradient corrected density functional theory. The lowest energy dopant structures are found to have oxygen vacancy pairs preferentially aligned along the 〈210〉 crystallographic direction in contrast to previous results which have suggested that orientation along the 〈111〉 orientation is favourable. Analysis of the defect structures suggests that the Y 3+ -O vac interatomic separation is an important parameter for determining the relative configurational energies. Current force field models are found to be poor predictors of the lowest energy structures. It is suggested that the energies from a simple point charge model evaluated at unrelaxed geometries is actually a better descriptor of the energy ordering of dopant structures. Using these observations a pragmatic procedure for identifying low energy structures in more complicated material models is suggested. Calculation of the oxygen vacancy migration activation energies within the lowest energy 〈210〉 oriented structures gives results consistent with experimental observations.

The quasiskutterudite superconductor Sr_{3}Rh_{4}Sn_{13} features a pronounced anomaly in electrical resistivity at T^{*}∼138  K. We show that the anomaly is caused by a second-order structural transition, which can be tuned to 0 K by applying physical pressure and chemical pressure via the substitution of Ca for Sr. A broad superconducting dome is centered around the structural quantum critical point. Detailed analysis of the tuning parameter dependence of T^{*} as well as insights from lattice dynamics calculations strongly support the existence of a structural quantum critical point at ambient pressure when the fraction of Ca is 0.9 (i.e., x_{c}=0.9). This establishes the (Ca_{x}Sr_{1-x})_{3}Rh_{4}Sn_{13} series as an important system for exploring the physics of structural quantum criticality without the need of applying high pressures.

MnO2 is a technologically important material for energy storage and catalysis. Recent investigations have demonstrated the success of nanostructuring for improving the performance of rutile MnO2 in Li-ion batteries and supercapacitors and as a catalyst. Motivated by this we have investigated the stability and electronic structure of rutile (β-)MnO2 surfaces using density functional theory. A Wulff construction from relaxed surface energies indicates a rod-like equilibrium morphology that is elongated along the c-axis, and is consistent with the large number of nanowire-type structures that are obtainable experimentally. The (110) surface dominates the crystallite surface area. Moreover, higher index surfaces than considered in previous work, for instance the (211) and (311) surfaces, are also expressed to cap the rod-like morphology. Broken coordinations at the surface result in enhanced magnetic moments at Mn sites that may play a role in catalytic activity. The calculated formation energies of oxygen vacancy defects and Mn reduction at key surfaces indicate facile formation at surfaces expressed in the equilibrium morphology. The formation energies are considerably lower than for comparable structures such as rutile TiO2 and are likely to be important to the high catalytic activity of rutile MnO2.

Lithium iron fluoride materials have attracted recent interest as cathode materials for lithium ion batteries. The electrochemical properties of the high energy density Li(x)FeF6 (x = 2, 3, 4) materials have been evaluated using a combination of potential-based and DFT computational methods. Voltages of 6.1 V and 3.0 V are found for lithium intercalation from Li2FeF6 to α-Li3FeF6 and α-Li3FeF6 to Li4FeF6 respectively. The calculated density of states indicate that Li2FeF6 possesses metallic states that become strongly insulating after lithium intercalation to form α-Li3FeF6. The large energy gain associated with this metal-insulator transition is likely to contribute to the associated large voltage of 6.1 V. Molecular dynamics simulations of lithium diffusion in α-Li3FeF6 at typical battery operating temperatures indicate high lithium-ion mobility with low activation barriers. These results suggest the potential for good rate performance of lithium iron fluoride cathode materials.

We show that the quasi-skutterudite superconductor Sr(3)Ir(4)Sn(13) undergoes a structural transition from a simple cubic parent structure, the I phase, to a superlattice variant, the I' phase, which has a lattice parameter twice that of the high temperature phase. We argue that the superlattice distortion is associated with a charge density wave transition of the conduction electron system and demonstrate that the superlattice transition temperature T(*) can be suppressed to zero by combining chemical and physical pressure. This enables the first comprehensive investigation of a superlattice quantum phase transition and its interplay with superconductivity in a cubic charge density wave system.