Acoustic waves in (0 0 1) anisotropic polytype heterostructures

We have studied the acoustic waves of (0 0 1) polytype heterostructures formed by slabs of cubic crystals. We have considered symmetric and asymmetric heterostructures formed by AlN, GaN and InN in the zinc-blende structure due to the potential applications of these materials. The anisotropy of the materials has been taken into account and the different propagation directions ranging from the [1 0 0] to the [1 1 0] have been considered. We obtain the dispersion relations for different propagation directions. The coupling between the spatial components of the elastic displacements is different for symmetry and general propagation directions. The spatial localization of the modes in the heterostructures has also been obtained.     

Vibrational properties of (0 0 1) III-V nitride superlattices

We study the acoustic waves of superlattices grown along the [0 0 1] direction and formed by slabs of cubic III-V nitride. We consider structures formed by combining AlN, GaN and InN in the zinc-blende structure because of the possible applications of these materials. The anisotropy of the materials has been taken into account and the different propagation directions including symmetry directions and general directions have been considered. The dispersion relations for these propagation directions have been obtained. The evolution of gaps along the propagation directions is studied. Total gaps for some propagation directions and frequency ranges are found in GaN-InN superlattices.     

Second-order and third-order elastic constants of B95 aluminum alloy and B95/nanodiamond composite

All independent second-order and third-order elastic constants in B95 aluminum alloy and B95/nanodiamond composite have been determined. To determine the second-order elastic constants, the densities and velocities of longitudinal and shear bulk acoustic waves in the materials under study have been measured. To quantitatively characterize the nonlinear elastic properties, the third-order elastic constants (TOECs) of B95 alloy and B95/nanodiamond composite have been determined. The Thurston-Brugger method has been used to experimentally determine the TOECs. For this purpose, the relative changes in the bulk wave velocity have been experimentally measured depending on the uniaxial compression applied to the samples under study and all independent TOECs have been calculated. The elastic wave velocities have been measured by the ultrasonic pulse method at a frequency of 10 MHz. The results obtained have been discussed.     

First-principles study of the interaction of oxygen with the SnO2(1 1 0) surface

First-principles calculations based on density functional theory in the generalised gradient approximation, together with pseudopotentials and plane-wave basis sets, have been used to investigate the energetics of oxygen adsorption on stoichiometric and weakly and strongly reduced SnO₂(1 1 0) surfaces. It is shown that, if the surface species formed by oxygen adsorption are restricted to be charge neutral, then oxygen cannot be exothermically adsorbed from the gas phase on the stoichiometric surface. A variety of molecular and dissociative modes of adsorption are examined on the reduced surface produced by removing all bridging oxygens and on the weakly reduced surface that results from removal of only a fraction of these oxygens, with the adsorbed species being in both the singlet and the triplet states, and we identify a number of modes not discussed before in the literature. We use the calculated adsorption energies to propose a tentative assignment of these adsorption modes to the peaks observed in temperature programmed desorption experiments on the SnO₂ and TiO₂(1 1 0) surfaces.     

FMR and SMFMR investigation of epitaxial Fe/GaAs(0 0 1) thin films with Si and Ge overlayer

The magnetic anisotropy and magnetoelastic properties of epitaxial iron films prepared by DC magnetron sputtering on single crystal GaAs(0 0 1) substrate and covered with a protective Si or Ge layer have been investigated by means of the ferromagnetic resonance and strain-modulated ferromagnetic resonance. It has been shown that the uniaxial and cubic anisotropy constants as well as two magnetoelastic constants strongly depend on the thickness of the film. The surface components of the cubic anisotropy and magnetoelastic constants have been determined.     

Surface relaxation and near-surface atomic displacements in the N/Cu(1 0 0) self-ordered system

The atomic displacements of Cu atoms induced by nitrogen adsorption on Cu(1 0 0) have been studied by channelling–blocking of swift ⁴He ions. This study has been performed at two adsorption stages. The first one corresponds to the formation of a dense, two-dimensional, self-ordered array of square-shaped islands covered by nitrogen. The second one corresponds to uniform coverage at saturation. We have determined by nuclear reaction analysis the absolute quantity of nitrogen adsorbed at these two stages. The values obtained, when confronted to previous observations of these stages by low energy electron diffraction and by scanning tunnelling microscopy, demonstrate that nitrogen remains mostly at the sample surface and that the N concentration in bulk Cu could not exceed 1%. However, channelling measurements show that this surface adsorption generates atomic displacements of Cu atoms down to depths of a few ten (1 0 0) interplanar distances. In the mean time, blocking measurements reveal that nitrogen adsorption induces a strong surface expansion: the interplanar distance between the first two (1 0 0) planes increases of about 0.2 Å, in contrast with the weak contraction observed on bare Cu(1 0 0) surfaces. This observation supports the hypothesis that, when nitrogen is adsorbed, the surface is submitted to stress variations, from tensile to compressive stress for, respectively, bare and nitrogen-covered surface regions. The surface forces corresponding to such variations have been introduced in molecular dynamics simulations. For coverage leading to self-ordering, these simulations do indeed predict displacements of subsurface Cu atoms. The adjustment of these displacements to those measured by channelling gives the amplitude of the stress variation.     

Surface dynamics of Mo(1 1 0)–H and Mo(1 1 0)–Li

We compare the surface dynamics of the adsorbate systems Mo(1 1 0)–H and Mo(1 1 0)–Li. In both cases electron energy loss spectroscopy measurements revealed strong substrate surface phonon anomalies. Whereas the phonon anomaly of the hydrogen-covered surface was unequivocally assigned to be of the Kohn type, the anomalous behavior of the surface phonons of the lithium-covered surface remained obscure. In this paper we develop an experimental criterion based on the dispersion of adsorbate phonons, which allows to decide whether the observed substrate surface phonon anomaly is of the Kohn type or not. Employing this criterion we now definitely rule out that the anomaly on Mo(1 1 0)–Li is due to the Kohn effect.     

Surface phonons of GaP(1 1 0) and InAs(1 1 0)

The dispersions of low energy surface phonon modes of GaP(1 1 0) and InAs(1 1 0) measured with inelastic He-atom scattering along the and 0 0 1 directions are presented. Aside from the Rayleigh mode, additional distinct acoustic modes are observed as well as indications of optical modes. Contrary to results for GaAs(1 1 0), a rocking mode was not observed. The experimentally determined phonon dispersions are in excellent agreement with recent ab initio calculations by C. Eckl, et al. [1].     

Molecular-beam epitaxy on shallow mesa gratings patterned on GaAs(3 1 1)A and (1 0 0) substrates

We report on the morphology and properties of the surface formed by molecular-beam epitaxy on shallow mesa gratings on patterned GaAs(3 1 1)A and GaAs(1 0 0). On GaAs(3 1 1)A substrates, the corrugated surface formed after GaAs growth on shallow mesa gratings along is composed of monolayer high steps and (3 1 1)A terraces. These pattern induced steps which are different on opposite slopes play an important role in InAs growth on this novel template leading to distinct lateral modulation of the island distribution. On GaAs(1 0 0) substrates, growth on shallow mesa gratings along [0 1 1], [0 1 0] and is drastically sensitive to the pattern direction due to the difference of steps along [0 1 1] and .     

Epitaxial growth of MnO/Ag(0 0 1) films

Among the 3d transition metal monoxides, MnO plays a particular role due to the high spin ground state of the 3d⁵ configuration of Mn²⁺. Therefore, MnO could be an excellent model system to investigate many kinds of spin dependent or magnetic interactions between electrons in the surface of an antiferromagnetic solid. But in practice, most experimental investigations on crystalline MnO(0 0 1) surfaces suffer from the bad structural quality of the surface of cleaved bulk crystals. In this paper, we report on the epitaxial growth of MnO/Ag(0 0 1) surfaces, which is proved to be a method to produce crystalline MnO(0 0 1) surfaces of high structural order.     

Second-order and third-order elastic constants of B4C ceramics

The linear and nonlinear elastic properties of B₄C boron carbide ceramics have been studied. The second-order elastic constants and other parameters of the theory of elasticity in the linear approximation have been calculated based on the experimentally measured density and velocity values of longitudinal and shear bulk acoustic waves in the samples. The Thurston-Brugger method has been used to determine the third-order elastic constants of B₄C. To achieve this, we have measured the relative changes of the longitudinal and shear bulk acoustic wave velocities depending on the uniaxial compression applied to the sample.     

Acoustic properties of proton exchanged LiNbO3 investigated by Brillouin scattering

The propagation of surface acoustic waves at microwave frequencies (10¹⁰ Hz) was studied on proton exchanged LiNbO₃ crystals by means of Brillouin scattering. The proton exchange causes a large velocity reduction for surface acoustic waves propagating in the x–y plane of ay-cut crystal as well as for longitudinal bulk acoustic waves travelling in the proton exchanged sub-surface region. The velocity reduction amounts to about 20% for both types of waves. The corresponding elastic constants are reduced even by about 40% since the density remains almost constant. This softening seems to involve both the shear and compressional elastic constants, but in an anisotropic way.Thus by proton exchange it is possible to build acoustic waveguides adjacent to the surface, similar to the construction of optical waveguides. By a lateral control of the proton exchange rate optical elements for ultrasonic waves, for example, acoustic lenses can be produced without deformation of the flat surface.The absorption of surface acoustic waves on proton exchanged surfaces is stronger than on pure LiNbO₃ indicating a novel absorption mechanism becoming active in the proton exchanged material.     

Reconstruction and de-reconstruction of the Ir(1 0 0) surface and ultrathin Fe/Ir(1 0 0) films

The structure, energetics and magnetic properties of the quasihexagonal reconstruction of the Ir(1 0 0) surface and nanostructures formed by Fe atoms on this surface have been investigated using first-principles density functional theory with generalized gradient corrections. We find the reconstructed (1 × 5) surface to be 0.10 eV/(1 × 1) area lower in energy than the unreconstructed surface and we demonstrate that first-principles calculations can achieve quantitative agreement with experiment even for such long-period and deep-going reconstructions. For Fe coverage of 0.4 monolayers (ML) we have studied the stripe-like structure with biatomic Fe rows placed in the troughs of the (1 × 5)-reconstructed surface. Results of nonmagnetic calculations agree well with the structure inferred from STM data. Higher Fe coverages lead to a de-reconstruction of the Ir substrate. At 0.8 ML coverage a surface compound with composition Fe₄Ir is formed, which shows an appreciable buckling. In this case, a ferromagnetic calculation leads to good agreement with the low-temperature LEED data. We predict that the (1 × 5) periodicity of the mixed interface layer will persist also in thicker films with a pure Fe surface. Films with 1-4 ML Fe are predicted to be tetragonally distorted and ferromagnetic, with an axial ratio corresponding well to an elastic distortion of the Fe lattice.     

Determination of the K adsorption site on Fe(1 1 0) with XSW

We have used X-ray standing waves (XSW) in near normal incidence to determine the K–Fe bond length and the adsorption site of K at the saturation coverage at room temperature on the Fe(1 1 0) surface. Three different scattering geometries were used to enable the determination of the adsorption site by triangulation. From the results we conclude that the potassium atoms adsorb in a distorted hexagonal overlayer. The Fe–K distance, as determined from the measurements in the (2 2 0) Bragg reflection, is 3.4±0.2 Å. The long bridge site seems to be the preferred adsorption site for the potassium atoms in the distorted hexagonal overlayer. This geometry not only fits all the XSW data, but also explains all spots in the LEED pattern without the need to introduce multiple scattering. Comparison of the measured and simulated XSW data, based on the distorted hexagonal overlayer, enables a more accurate determination of the Fe–K bond length to 3.36±0.14 Å. This corresponds to a potassium hard sphere radius of r_K=2.12±0.14 Å. This radius is among the largest reported for potassium on a metal, which is attributed to the high coverage and coordination of the K atoms in this overlayer arrangement.     

The structure of Na adsorbed on Ge(1 0 0) and its influence on substrate morphology

We investigated the adsorption of sodium on the (1 0 0) surface of germanium with LEED, STM and electron spectroscopy (XPS). Upon adsorption at room temperature a metastable p(4 × 1) and a p(2 × 1) superstructure have been found. Annealing of these structures, accompanied by thermal desorption, results in the formation of a commensurate p(3 × 2) phase after an incommensurate state has been passed. The formation of structures observed after annealing requires the rearrangement of substrate atoms. In addition strong evidence was found that all ordered phases discussed in this paper contain one adsorbate atom per unit mesh.     

Morphological anisotropy during migration enhanced epitaxy of GaAs(0 0 1)

The GaAs(0 0 1) surface morphology and structure during growth by migration enhanced epitaxy (MEE) has been studied by reflection high energy electron diffraction and scanning tunneling microscopy. Changes induced by varying the incident As/Ga flux ratio, growth temperature and the total amount of material deposited in each cycle have been studied and the results compared with GaAs(0 0 1) growth by conventional molecular beam epitaxy (MBE). Comparison of the surface morphology at the end of the Ga and As cycles indicates no clear evidence for any enhancement in the Ga adatom diffusion length during the Ga cycle. However, the morphological anisotropy of the growth front does change significantly and it is proposed that this changing anisotropy during MEE enables Ga adatom diffusion along both azimuths. The surface anisotropy during MEE growth is found to increase with the Ga/As ratio. Although there is a clear correlation between composition and morphology, we have also found that highly ordered and flat surfaces are not necessarily an indication of stoichiometric material. We also attempt to clarify a recent controversy on the structure of the c(4 × 4) reconstruction by studying the surface structure at the end of the As cycle as a function of the As/Ga ratio.     

Nanoscale observations of the epitaxial growth of hashemite on barite (0 0 1)

The heteroepitaxial growth of hashemite BaCrO₄ on barite BaSO₄(0 0 1) from supersaturated aqueous solutions was observed in situ using an atomic force microscope (AFM). It was shown that the first hashemite layer grows via two-dimensional nucleation easily forming a complete epitaxial layer, which is likely to have a low level of intrinsic stress. Two-dimensional nucleation of the second and subsequent layers proceeds with significantly lower rates, and growth occurs with lower step velocities. These layers seem to have significant level of intrinsic stress and tend to reduce it via the formation of free surface normal to the growth layer (holes in the layer, dendrite-like shape of nuclei and steps, preferable formation of nuclei at the step edges). As a result, the initially flat surface becomes rough. The process described corresponds to the Stranski-Krastanov epitaxial growth mode, which is well known for growth of semiconductor and metal films but not previously recognised for crystals grown from aqueous solutions.     

Electronic,mechanical, phase transition,and thermo-physical properties of TMC (TM = V,Nb, and Ta): high pressure ab initio study

The structural, electronic, mechanical, phase transition, and thermo-physical properties of refractory carbides, viz. VC, NbC, and TaC have been computed in stable B1 and high pressure B2 phases by means of two different ab initio calculations using pseudo- and full-potential schemes. These materials have mixed covalent-, metallic-, and ionic-type bonding. The calculations of elastic constants show the mechanical stability of these materials in B1 phase only. The brittle nature and anisotropy is observed in these materials in B1 phase. Non-central forces are present in both the phases. Elastic wave velocities and Debye temperature have also been calculated. The present results on structural, phase transition, elastic, and other properties are in reasonably good agreement with the available experimental and theoretical data. The calculations in high pressure phase need experimental verification.     

Spin excitations in exchange-dominated regime on (1 0 0) and (1 1 0) antiferromagnetic surfaces

Theoretical investigations in the context of Heisenberg model have been made for (1 0 0) and (1 1 0) magnetic surface dynamics for a semi-infinite antiferromagnet geometry. The calculations apply to the exchange dominated regime and are based on a spin-wave operator and matching technique within the framework of non-interacting spin-wave theory. The theoretical formalism developed here does not include either relaxation or reconstruction at the surface and no electronic effects have been considered. Dispersion curves of surface spin-waves are obtained within a single framework by matching the evanescent and travelling solutions, respectively, obtained from the secular equation and satisfying the boundary conditions brought about by the surface. The excitation spectrum of the surface spin-waves has been obtained and compared with that for bulk spin-waves. The quantized bulk modes of the same energy travelling to and away from the surface are related to one another by reflection coefficients, for which sum rules are derived. The numerical results for the evolution of acoustic and optical modes are presented for two different surface planes, namely (1 0 0) and (1 1 0). The findings reported here show that: (i) the reduced coordination number for atoms near the surface as well as the surface orientation play an obvious and crucial part in the surface spin-wave spectra; (ii) the evolutions of bulk as well as surface modes undergo significant changes as a function of the bulk-surface exchange integrals for a given direction of propagation of the spin-wave modes along the surface.     

A PdO(1 0 1) thin film grown on Pd(1 1 1) in ultrahigh vacuum

We present experimental results demonstrating that a high quality PdO(1 0 1) thin film can be grown on Pd(1 1 1) in ultrahigh vacuum by oxidizing the metal at 500 K using an oxygen atom beam, followed by annealing to 675 K. Low energy electron diffraction (LEED) images show that the [0 1 0] direction of the PdO(1 0 1) thin film aligns with the [−1 1 0] direction of the Pd(1 1 1) substrate, and that the PdO film grows in three degenerate domains, rotated 120° relative to one another. Based on excellent agreement between the experimental and simulated LEED patterns, we conclude that the surface structure of the PdO thin film deviates minimally from bulk-terminated PdO(1 0 1). Recent temperature programmed desorption (TPD) experiments also provide evidence that the PdO(1 0 1) thin film on Pd(1 1 1) is terminated by the stoichiometric surface in which half of the Pd atoms are coordinatively unsaturated (cus), corresponding to a cus-Pd atom density equal to about 35% of the surface density of Pd(1 1 1). The ability to generate a well-defined PdO(1 0 1) surface in ultrahigh vacuum should provide new opportunities for conducting model surface science studies of PdO, particularly studies aimed at elucidating the reactivity of PdO(1 0 1) toward species important in commercial applications of Pd catalysis.