Related papers: The (001) surface of alpha-Ga is covered with GaII…
Ga-rich GaAs (001) surfaces are successfully observed during high-temperature annealing by scanning tunneling microscopy (STM). With a substrate temperature of 550 C, reflection high-energy diffraction patterns and reflectance anisotropy…
We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with…
The nature of the alpha-Sn/Ge(111) surface is still a matter of debate. In particular, two possible configurations have been proposed for the 3x3 ground state of this surface: one with two Sn adatoms in a lower position with respect to the…
Recent breakthroughs in bulk crystal growth of the thermodynamically stable beta phase of gallium oxide ($\beta$-Ga$_2$O$_3$) have led to the commercialization of large-area beta-Ga$_2$O$_3$ substrates with subsequent epitaxy on (010)…
I present an informal discussion of various cases where two-dimensional surface metal-insulator structural and charge-density-wave instabilities driven by partly filled surface states have been advocated. These include reconstructions of…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study…
As-rich GaAs (001) surfaces are successfully observed during As4-irradition by a system in which scanning tunneling microscopy (STM) and molecular beam epitaxy can be performed simultaneously. With a substrate temperature of 440 C and an…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel surface structure very different from the well-established…
The structure of titanium films on \alpha - Al2O3(0001) surfaces at room temperature was investigated through in situ reflection high energy electron diffraction (RHEED). The \alpha-phase of titanium was observed to grow with the Ti(0001)…
We study the adsorption behavior of Ga on (0001) GaN surfaces combining experimental specular reflection high-energy electron diffraction with theoretical investigations in the framework of a kinetic model for adsorption and ab initio…
Phase transitions in metastable $\alpha$-, $\kappa(\epsilon)$-, and $\gamma$-Ga$_2$O$_3$ films to thermodynamically stable $\beta$-Ga$_2$O$_3$ during annealing in air, N$_2$, and vacuum have been systematically investigated via in-situ…
X-ray reflectivity measurements of the binary liquid Ga-Bi alloy reveal a dramatically different surface structure above and below the monotectic temperature $T_{mono}=222^{\circ}$ C. A Gibbs-adsorbed Bi monolayer resides at the surface at…
Ab initio calculations indicate that the ground state for Ga adsorption on Al (100) is on-surface with local unit coverage. On Ga-coated Al (100), the bridge diffusion barrier for Al is large, but the Al$\rightarrow$Ga {\it exchange barrier…
Recent heat-capacity experiments show quite unambiguously the existence of a liquid $^3$He phase adsorbed on graphite. This liquid is stable at an extremely low density, possibly one of the lowest found in Nature. Previous theoretical…
This paper reports state-of-the-art electronic structure calculations of La adsorption on the Si(001) surface. We predict La chains in the low coverage limit, which condense in a stable phase at a coverage of 1/5 monolayer. At 1/3 monolayer…
We use density-functional theory to study the structure of AlSb(001) and GaSb(001) surfaces. Based on a variety of reconstruction models, we construct surface stability diagrams for AlSb and GaSb under different growth conditions. For…
By using the diffusion Monte Carlo method, we obtained the full phase diagram of $^3$He on top of graphite preplated with a solid layer of $^4$He. All the $^4$He atoms of the substrate were explicitly considered and allowed to move during…