Tuning ferromagnetism at interfaces between insulating perovskite oxides

We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations with a view to satisfying it more amply. The larger lattice parameter of an LaScO3|BaTiO3 interface is found to be less favorable than the greater interface distortion of LaAlO3|CaTiO3. Compared to LaAlO3|SrTiO3, the latter is predicted to exhibit robust magnetism with a larger saturation moment and a higher Curie temperature. Our results provide support for a "two phase" picture of coexistent superconductivity and ferromagnetism.Comment: 5 pages, 4 figure

Large potential steps at weakly interacting metal-insulator interfaces

Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption. From first-principles calculations on metal|h-BN interfaces we show that these potential steps are only indirectly sensitive to the interface bonding through the dependence of the binding energy curves on the van der Waals interaction. Exchange repulsion forms the main contribution to the interface potential step in the weakly interacting regime, which we show with a simple model based upon a symmetrized product of metal and h-BN wave functions. In the strongly interacting regime, the interface potential step is reduced by chemical bonding

Prediction of thickness limits of ideal polar ultrathin films

Competition between electronic and atomic reconstruction is a constantly recurring theme in transition-metal oxides. We use density functional theory calculations to study this competition for a model system consisting of a thin film of the polar, infinite-layer structure ACuO2 (A=Ca, Sr, Ba) grown on a nonpolar, perovskite SrTiO3 substrate. A transition from the bulk planar structure to a chain-type thin film accompanied by substantial changes to the electronic structure is predicted for a SrCuO2 film fewer than five unit cells thick. An analytical model explains why atomic reconstruction becomes more favorable than electronic reconstruction as the film becomes thinner, and suggests that similar considerations should be valid for other polar films

Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces

Using first-principles density functional theory calculations, we find a strong position and thickness dependence of the formation energy of oxygen vacancies in LaAlO3|SrTiO3 (LAO|STO) multilayers and interpret this with an analytical capacitor model. Oxygen vacancies are preferentially formed at p-type SrO|AlO2 rather than at n-type LaO|TiO2 interfaces; the excess electrons introduced by the oxygen vacancies reduce their energy by moving to the n-type interface. This asymmetric behavior makes an important contribution to the conducting (insulating) nature of n-type (p-type) interfaces while providing a natural explanation for the failure to detect evidence for the polar catastrophe in the form of core level shifts

Performance assessment of tariff-based air source heat pump load shifting in a UK detached dwelling featuring phase change-enhanced buffering

Using a detailed building simulation model, the amount of thermal buffering, with and without phase change material (PCM), needed to time-shift an air source heat pump's operation to off-peak periods, as defined by the UK 'Economy 10' tariff, was investigated for a typical UK detached dwelling. The performance of the buffered system was compared to the case with no load shifting and with no thermal buffering. Additionally, the load shifting of a population of buffered heat pumps to off-peak periods was simulated and the resulting change in the peak demand on the electricity network was assessed. The results from this study indicate that 1000 L of hot water buffering or 500 L of PCM-enhanced hot water buffering was required to move the operation of the heat pump fully to off-peak periods, without adversely affecting the provision of space heating and hot water for the end user. The work also highlights that buffering and load shifting increased the heat pump's electrical demand by over 60% leading to increased cost to the end user and increased CO2 emissions (depending on the electricity tariff applied and time varying CO2 intensity of the electricity generation mix, respectively). The study also highlights that the load-shifting of populations of buffered heat pumps wholly to off-peak periods using crude instruments such as tariffs increased the peak loading on the electrical network by over 50% rather than reducing it and that careful consideration is needed as to how the load shifting of a group of heat pumps is orchestrated

Band gaps in incommensurable graphene on hexagonal boron nitride

Devising ways of opening a band gap in graphene to make charge-carrier masses finite is essential for many applications. Recent experiments with graphene on hexagonal boron nitride (h-BN) offer tantalizing hints that the weak interaction with the substrate is sufficient to open a gap, in contradiction of earlier findings. Using many-body perturbation theory, we find that the small observed gap is what remains after a much larger underlying quasiparticle gap is suppressed by incommensurability. The sensitivity of this suppression to a small modulation of the distance separating graphene from the substrate suggests ways of exposing the larger underlying gap

Non-collinear Magnetoelectronics

The electron transport properties of hybrid ferromagnetic|normal metal structures such as multilayers and spin valves depend on the relative orientation of the magnetization direction of the ferromagnetic elements. Whereas the contrast in the resistance for parallel and antiparallel magnetizations, the so-called Giant Magnetoresistance, is relatively well understood for quite some time, a coherent picture for non-collinear magnetoelectronic circuits and devices has evolved only recently. We review here such a theory for electron charge and spin transport with general magnetization directions that is based on the semiclassical concept of a vector spin accumulation. In conjunction with first-principles calculations of scattering matrices many phenomena, e.g. the current-induced spin-transfer torque, can be understood and predicted quantitatively for different material combinations.Comment: 163 pages, to be published in Physics Report

Electronic structure induced reconstruction and magnetic ordering at the LaAlO3∣_3|SrTiO3_3 interface

Using local density approximation (LDA) calculations we predict GdFeO$_3$-like rotation of TiO$_6$ octahedra at the $n$-type interface between LaAlO$_3$ and SrTiO$_3$. The narrowing of the Ti $d$ bandwidth which results means that for very modest values of $U$, LDA$+U$ calculations predict charge and spin ordering at the interface. Recent experimental evidence for magnetic interface ordering may be understood in terms of the close proximity of an antiferromagnetic insulating ground state to a ferromagnetic metallic excited state