Related papers: $\beta$-Ga$_2$O$_3$(001) surface reconstructions f…
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…
The peculiarities of superstructural transition (2x4) -> (3x1(6)) on the GaAs(001) surface were studied by the RHEED method in the conditions initiated by a sharp change of the arsenic flux. The specular beam intensities RHEED picture…
Recently, it was established that a two-dimensional electron system can arise at the interface between two oxide insulators LaAlO3 and SrTiO3. This paradigmatic example exhibits metallic behaviour and magnetic properties between…
The relative thermodynamic stability of surface reconstructions including vacancies, adatoms and additional layers on both CaO and MnO$_{2}$ terminations is calculated to predict the surface phase diagram of…
Vanadium dioxide undergoes a metal-insulator transition (MIT) from an insulating (monoclinic) to a metallic (tetragonal) phase close to room temperature, which makes it a promising functional material for many applications, e.g. as chemical…
Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…
We investigated the structural evolution and optical properties of beta-Ga2O3 crystals implanted with different rare-earth (RE) ions using channeling Rutherford Backscattering Spectrometry, Positron Annihilation, Photoluminescence, and…
Calculations of the potential energy surface for tracer Ga and In adatoms above three GaAs (111)A surface reconstructions are presented in order to understand the growth conditions required to form axial heterostructures in GaAs/InGaAs…
The surfaces of metal oxides often are reconstructed with a geometry and composition that is considerably different from a simple termination of the bulk. Such structures can also be viewed as ultrathin films, epitaxed on a substrate. Here,…
Using density-functional ab initio theoretical techniques, we study (Ga$_{1-x}$In$_x$)$_2$O$_3$ in both its equilibrium structures (monoclinic $\beta$ and bixbyite) and over the whole range of composition. We establish that the alloy…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
We report an experimental and theoretical analysis of the root(3)xroot(3)-R30 and 2x2 reconstructions on the MgO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
In this work we derive the state of strain or stress under symmetry conserving conditions in pseudomorphic lattices with monoclinic symmetry. We compare surface vectors across the template epitaxial layer interface and impose conditions of…
The structure of (GeS$_2$)$_{0.75}$(Ga$_2$S$_3$)$_{0.25}$ and (GeS$_2$)$_{0.83}$(Ga$_2$S$_3$)$_{0.17}$ glasses was investigated by Raman scattering, high energy X-ray diffraction and extended X-ray absorption fine structure (EXAFS)…
$\beta$ phase gallium oxide ($\beta$-$\rm Ga_2O_3$) demonstrates tremendous potential for electronics applications and offers promising prospects for integration into future space systems with the necessity of high radiation resistance.…
We report the first observation of re-entrant layer-by-layer etching based on {\it in situ\/} reflection high-energy electron-diffraction measurements. With AsBr$_3$ used to etch GaAs(001), sustained specular-beam intensity oscillations are…
The development and first applications of a new periodic energy decomposition analysis (pEDA) scheme for extended systems based on the Kohn-Sham approach to density functional theory are described. The pEDA decomposes the binding energy…
Smooth interfaces and surfaces are beneficial for most (opto)electronic devices based on thin films and their heterostructures. For example, smoother interfaces in (010) beta-Ga2O3/(AlxGa1-x)2O3 heterostructures, whose roughness is ruled by…
In this study, we investigate the effect of Mg incorporation on the relative phase stability of the four primary Ga$_2$O$_3$ polymorphs using density functional theory (DFT) calculations, with the goal of rationalizing experimental…
The III-Se layered semiconductors, including InSe and GaSe, are promising optoelectronic materials due to their relatively high electron mobilities at room temperature, nonlinear optical responses, ferroelectricity, self-passivated van der…