Charging of metal adatoms on ultrathin oxide films: Au and Pd on FeO/Pt(111)

We present a combined experimental (STM/scanning tunneling spectroscopy) and theoretical (density functional theory) study on the deposition of Au and Pd metal atoms on FeO/Pt(111) ultrathin films. We show that while the Pd atoms are only slightly oxidized, the Au atoms form positive ions upon deposition, at variance to a charge transfer into the Au atoms as observed for MgO/Ag(100). The modulation of the adsorption properties within the surface Moiré cell and the charging induce the formation a self-assembled array of gold adatoms on FeO/Pt(111), whereas Pd atoms are randomly distributed.     

Frozen low-spin interface in ultrathin Fe films on Cu(111)

In ultrathin film systems, it is a major challenge to understand how a thickness-driven phase transition proceeds along the cross-sectional direction of the films. We use ultrathin Fe films on Cu(111) as a prototype system to demonstrate how to obtain such information using an in situ scanning tunneling microscope and the surface magneto-optical Kerr effect. The magnetization depth profile of a thickness-driven low-spin to high-spin magnetic phase transition is deduced from the experimental data, which leads us to conclude that a low-spin Fe layer at the Fe/Cu interface stays live upon the phase transition. The magnetically live low-spin phase is believed to be induced by a frozen fcc Fe layer that survives a thickness-driven fcc-->bcc structural transition.     

Stable nontrivial Z2 topology in ultrathin Bi (111) films: a first-principles study

Recently, there have been intense efforts in searching for new topological insulator materials. Based on first-principles calculations, we find that all the ultrathin Bi (111) films are characterized by a nontrivial Z(2) number independent of the film thickness, without the odd-even oscillation of topological triviality as commonly perceived. The stable nontrivial Z(2) topology is retained by the concurrent band gap inversions at multiple time-reversal-invariant k points with the increasing film thickness and associated with the intermediate interbilayer coupling of the Bi film. Our calculations further indicate that the presence of metallic surface states in thick Bi (111) films can be effectively removed by surface adsorption.     

Polar oxide substrates for graphene growth: A first-principles investigation of graphene on MgO(111)

Given the recent excitement over the truly two-dimensional carbon “super” material – graphene, there is now much effort and focus on the various possibilities of engineering the band gap of graphene for its device applications. One possible and promising route will be to grow graphene directly on some non-metallic substrates. In this paper, we address the atomic and electronic structure of various graphene structures on the polar MgO(111) using first-principles density-functional theory (DFT) calculations. We find that graphene generally interacts strongly with the O-terminated polar oxide surface, forming strong chemical bonds, inferred from both energetics and detailed density-of-states analysis. We compare our theoretical findings with available experimental results, offering a possible direction for future band gap engineering of graphene on such oxide substrates.     

Comparison of the CO and D2 oxidation reactions on Pd supported on MgO(100), MgO(110) and MgO(111)

Oxidation of D₂ and CO on oxygen pre-exposed 200 nm thick Pd films, epitaxially grown on MgO(100), MgO(110) and MgO(111), has been investigated in the temperature range 100–300°C. Oxygen initial sticking coefficients have been determined to be close to 1 for the 100 and 110 films, and around 0.8 for the 111 film. The sticking coefficient and reactive sticking coefficient for CO oxidation on Pd/MgO(100) is also close to 1, and the maximum reactive sticking coefficient for hydrogen oxidation is determined to be around 0.9 at temperatures above 200°C. It is shown that the reactivities for the different surfaces vary strongly with surface and oxygen coverage, and the consequence of this for supported particle catalysts is pointed out.     

Thickness-dependent coercivity of ultrathin Co films on a rough substrate: Cu-buffered Si(111)

The hysteresis loops, of Co films with thicknesses ranging from 12- to 80-monolayer-equivalent (MLE) coverages grown by thermal evaporation on a Cu-covered Si(111) surface, were measured in situ by the surface magneto-optic Kerr effect (SMOKE) technique. The hysteresis loops were measured as a function of Co coverage under an external sinusoidal magnetic field at fixed driving frequency. The coercivity H_c of the Co film versus thickness t followed a power law t⁻ⁿ with n=0.4±0.1 between 12 and 44 MLE, and stabilized after 44 MLE, up to the 80 MLE studied. The surface morphology of the 80-MLE Co film was imaged ex situ by atomic force microscopy (AFM) and scanning tunneling microscopy (STM), revealing cauliflower-like islands that were rough both in the short and long range. Analysis of the height–height correlation function for the largest image gave measurements of the effective roughness exponent (0.8), the vertical interface width w(2500 Å), and the lateral correlation length ξ(10 000 Å). We suggest that the coercivity changed in part due to changes in roughness of the Co films, deposited on a rough substrate; the spatial roughness would create an additional surface anisotropy, contributing to a fluctuation in the domain wall energy, resulting in a roughness-dependent coercivity.     

Tunneling interferometry and measurement of the thickness of ultrathin metallic Pb(111) films

Spectra of the differential tunneling conductivity for ultrathin lead films grown on Si(111) 7 × 7 single crystals with a thickness of 9 to 50 ML have been studied by low-temperature scanning tunneling microscopy and spectroscopy. The presence of local maxima of the tunneling conductivity is characteristic of such systems. The energies of maxima of the differential conductivity are determined by the spectrum of quantum-confined states of electrons in a metallic layer and, consequently, the local thickness of the layer. It has been shown that features of the microstructure of substrates, such as steps of monatomic height, structural defects, and inclusions of other materials covered with a lead layer, can be visualized by bias-modulation scanning tunneling spectroscopy.     

Selected growth of cubic and hexagonal GaN epitaxial films on polar MgO(111)

Selected molecular beam epitaxy of zinc blende (111) or wurtzite (0001) GaN films on polar MgO(111) is achieved depending on whether N or Ga is deposited first. The cubic stacking is enabled by nitrogen-induced polar surface stabilization, which yields a metallic MgO(111)-(1 x 1)-ON surface. High-resolution transmission electron microscopy and density functional theory studies indicate that the atomically abrupt semiconducting GaN(111)/MgO(111) interface has a Mg-O-N-Ga stacking, where the N atom is bonded to O at a top site. This specific atomic arrangement at the interface allows the cubic stacking to more effectively screen the substrate and film electric dipole moment than the hexagonal stacking, thus stabilizing the zinc blende phase even though the wurtzite phase is the ground state in the bulk.     

T=0 phase diagram and nature of domains in ultrathin ferromagnetic films with perpendicular anisotropy

We present the complete zero temperature phase diagram of a model for ultrathin films with perpendicular anisotropy. The whole parameter space of relevant coupling constants is studied in first order anisotropy approximation. Because the ground state is known to be formed by perpendicular stripes separated by Bloch walls, a standard variational approach is used, complemented with specially designed Monte Carlo simulations. We can distinguish four regimes according to the different nature of striped domains: a high anisotropy Ising regime with sharp domain walls, a saturated stripe regime with thicker walls inside which an in-plane component of the magnetization develops, a narrow canted-like regime, characterized by a sinusoidal variation of both the in-plane and the out of plane magnetization components, which upon further decrease of the anisotropy leads to an in-plane ferromagnetic state via a spin reorientation transition (SRT). The nature of domains and walls are described in some detail together with the variation of domain width with anisotropy, for any value of exchange and dipolar interactions. Our results, although strictly valid at T=0, can be valuable for interpreting data on the evolution of domain width at finite temperature, a still largely open problem.     

Adsorption of carbon oxide and nitrogen oxide molecules on the surface of the Ni/MgO(111) system

The coadsorption of carbon oxide (CO) and nitrogen oxide (NO) molecules on the surface of nickel nanoclusters formed on a thin magnesium oxide MgO(111) film grown on the Mo(110) face in an ultrahigh vacuum is studied by reflective infrared spectroscopy and thermodesorption spectroscopy (TDS). The adsorption of NO molecules is found to substantially change the state of the initially adsorbed CO molecules. The TDS and IR spectra suggest that the adsorption of NO molecules stimulates the surface migration of CO molecules from the surface of metallic clusters to the cluster-oxide interface, which is accompanied by a decrease in the angle of inclination of the molecular axis to the surface.     

Transformation behaviors,structural and magnetic characteristics of Ni-Mn-Ga films on MgO （001）

Ferromagnetic Ni-Mn-Ga films were fabricated by depositing on MgO （001） substrates at temperatures from 673 K to 923 K. Microstructure, crystal structure, martensitic transformation behavior, and magnetic properties of the films were studied. With increasing deposition temperature, the surface morphology of the films transforms from granular to continu- ous. The martensitic transformation temperature is not dependent on deposition temperature; while transformation behavior is affected substantially by deposition temperature. X-ray analysis reveals that the film deposited at 873 K has a 7M marten- site phase, and its magnetization curve provides a typical step-increase, indicating the occurrence of magnetically induced reorientation （MIR）. In situ magnetic domain structure observation on the film deposited at 873 K reflects that the marten- sitic transformation could be divided into two periods： nucleation and growth, in the form of stripe domains. The MIR occurs at the temperature at which martensitic transformation starts, and the switching field increases with the decrease of temperature due to damped thermal activation. The magnetically induced martensitic transformation is related to the difference of magnetization between martensite and austenite. A shift of martensite temperature of dT/dH = 0.43 K/T is observed, consistent with the theoretical value, 0.41 K/T.