Related papers: $\beta$-Ga$_2$O$_3$(001) surface reconstructions f…
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
A yet unknown surface reconstruction of V3Si(001), which is most likely induced by carbon, is used to investigate the quasi-particle energy gap at the atomic scale by a cryogenic scanning tunneling microscope. The width of the gap was…
The availability of low-index rutile TiO2 single crystal substrates with atomically flat surfaces is essential for enabling epitaxial growth of rutile transition metal oxide films. The high surface energy of the rutile (001) surface often…
Growth kinetics of AlGaN in NH3 MBE under significant Ga desorption was studied. It was found that the addition of gallium stimulates 2D growth and provides better morphology of films compared to pure AlN. The effect was experimentally…
The electronic structure and thermodynamic stability of tetragonal $\rm{BiFeO_3}$(001) surfaces have been investigated using density functional theory. In this work, four different structures having different lattice constants with two…
Understanding and controlling the atomic structure of polar oxide surfaces is essential for unraveling surface reactivilty and designing advanced catalytic materials. Among these, the polar CeO2(100) surface is a prototypical and…
We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An…
In this work we present a study of the structural properties of Fe$_{100-x}$ Ga$_x$ grown by Molecular Beam Epitaxy on Mg0(100). We combine long range and local/chemically selective X-ray probes (X-ray Diffraction and X-ray absorption…
Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate…
Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity,…
In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
The creation of atomically thin layers of non-exfoliable materials remains a crucial challenge, requiring the development of innovative techniques. Here, confinement epitaxy is exploited to realize two-dimensional gallium via intercalation…
A comprehensive bulk and surface investigation of high-quality In$_2$O$_3$(001) single crystals is reported. The transparent-yellow, cube-shaped single crystals were grown using the flux method. Inductively coupled plasma mass spectrometry…
Real-time analysis of the growth modes during homoepitaxial (0001)GaN growth by plasma-assisted molecular beam epitaxy was performed using reflection high energy electron diffraction. A growth mode map was established as a function of Ga/N…
The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in…
Hematite ${\alpha}-Fe_{2}O_{3}(0001)$ is the most-investigated iron oxide model system in photo and electrocatalytic research. The rich chemistry of Fe and O allows for many bulk and surface transformations, but their control is…