Magnetism and half-metallicity at the O surfaces of ceramic oxides

The occurence of spin-polarization at ZrO$_{2}$, Al$_{2}$O$_{3}$ and MgO surfaces is proved by means of \textit{ab-initio} calculations within the density functional theory. Large spin moments, as high as 1.56 $\mu_B$, develop at O-ended polar terminations, transforming the non-magnetic insulator into a half-metal. The magnetic moments mainly reside in the surface oxygen atoms and their origin is related to the existence of $2p$ holes of well-defined spin polarization at the valence band of the ionic oxide. The direct relation between magnetization and local loss of donor charge makes possible to extend the magnetization mechanism beyond surface properties

A comparative DFT study of electronic properties of 2H-, 4H- and 6H-SiC(0001) and SiC(000-1) clean surfaces: Significance of the surface Stark effect

Electric field, uniform within the slab, emerging due to Fermi level pinning at its both sides is analyzed using DFT simulations of the SiC surface slabs of different thickness. It is shown that for thicker slab the field is nonuniform and this fact is related to the surface state charge. Using the electron density and potential profiles it is proved that for high precision simulations it is necessary to take into account enough number of the Si-C layers. We show that using 12 diatomic layers leads to satisfactory results. It is also demonstrated that the change of the opposite side slab termination, both by different type of atoms or by their location, can be used to adjust electric field within the slab, creating a tool for simulation of surface properties, depending on the doping in the bulk of semiconductor. Using these simulations it was found that, depending on the electric field, the energy of the surface states changes in a different way than energy of the bulk states. This criterion can be used to distinguish Shockley and Tamm surface states. The electronic properties, i.e. energy and type of surface states of the three clean surfaces: 2H-, 4H-, 6H-SiC(0001), and SiC($000 \bar{1}$) are analyzed and compared using field dependent DFT simulations.Comment: 18 pages, 10 figures, 4 table

Contrast Mechanisms for the Detection of Ferroelectric Domains with Scanning Force Microscopy

We present a full analysis of the contrast mechanisms for the detection of ferroelectric domains on all faces of bulk single crystals using scanning force microscopy exemplified on hexagonally poled lithium niobate. The domain contrast can be attributed to three different mechanisms: i) the thickness change of the sample due to an out-of-plane piezoelectric response (standard piezoresponse force microscopy), ii) the lateral displacement of the sample surface due to an in-plane piezoresponse, and iii) the electrostatic tip-sample interaction at the domain boundaries caused by surface charges on the crystallographic y- and z-faces. A careful analysis of the movement of the cantilever with respect to its orientation relative to the crystallographic axes of the sample allows a clear attribution of the observed domain contrast to the driving forces respectively.Comment: 8 pages, 8 figure

Investigating Atomic Details of the CaF2_2(111) Surface with a qPlus Sensor

The (111) surface of CaF$_2$ has been intensively studied with large-amplitude frequency-modulation atomic force microscopy and atomic contrast formation is now well understood. It has been shown that the apparent contrast patterns obtained with a polar tip strongly depend on the tip terminating ion and three sub-lattices of anions and cations can be imaged. Here, we study the details of atomic contrast formation on CaF$_2$(111) with small-amplitude force microscopy utilizing the qPlus sensor that has been shown to provide utmost resolution at high scanning stability. Step edges resulting from cleaving crystals in-situ in the ultra-high vacuum appear as very sharp structures and on flat terraces, the atomic corrugation is seen in high clarity even for large area scans. The atomic structure is also not lost when scanning across triple layer step edges. High resolution scans of small surface areas yield contrast features of anion- and cation sub-lattices with unprecedented resolution. These contrast patterns are related to previously reported theoretical results.Comment: 18 pages, 9 Figures, presented at 7th Int Conf Noncontact AFM Seattle, USA Sep 12-15 2004, accepted for publication in Nanotechnology, http://www.iop.or

Composition, structure and stability of RuO_2(110) as a function of oxygen pressure

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric termination is only found to be favorable at low oxygen chemical potentials, i.e. low pressures and/or high temperatures. At realistic O pressure, the surface is predicted to contain additional terminal O atoms. Although this O excess defines a so-called polar surface, we show that the prevalent ionic model, that dismisses such terminations on electrostatic grounds, is of little validity for RuO_2(110). Together with analogous results obtained previously at the (0001) surface of corundum-structured oxides, these findings on (110) rutile indicate that the stability of non-stoichiometric terminations is a more general phenomenon on transition metal oxide surfaces.Comment: 12 pages including 5 figures. Submitted to Phys. Rev. B. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.htm

Surface electronic structure of the Fe3O4(100): Evidence of a half-metal to metal transition

In situ prepared Fe3O4(100) thin films were studied by means of scanning tunneling microscopy (STM) and spin-polarized photoelectron spectroscopy (SP-PES). The atomically resolved (2×2)R45°wavelike surface atomic structure observed by STM is explained based on density functional theory (DFT) and ab initio atomistic thermodynamics calculations as a laterally distorted surface layer containing octahedral iron and oxygen, referred to as a modified B layer. The work-function value of the Fe3O4(100) surface extracted from the cutoff of the photoelectron spectra is in good agreement with that predicted from DFT. On the Fe3O4(100) surface both the SP-PES measurements and the DFT results show a strong reduction of the spin polarization at the Fermi level (EF) compared to the bulk density of states. The nature of the states in the majority band gap of the Fe3O4 surface layer is analyzed

'Surely the most natural scenario in the world’: Representations of ‘Family’ in BBC Pre-school Television

Historically, the majority of work on British children’s television has adopted either an institutional or an audience focus, with the texts themselves often overlooked. This neglect has meant that questions of representation in British children’s television – including issues such as family, gender, class or ethnicity - have been infrequently analysed in the UK context. In this article, we adopt a primarily qualitative methodology and analyse the various textual manifestations of ‘family’, group, or community as represented in a selected number of BBC pre-school programmes. In doing so, we question the (limited amount of) international work that has examined representations of the family in children’s television, and argue that nuclear family structures do not predominate in this sphere