相关论文: Clean and As-covered zinc-blende GaN (001) surface…

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…

GaN(0001) surfaces with Ga- and H-adsorbates are fundamental stages for epitaxial growth of semiconductor thin films. We explore stable surface structures with nanometer scale by the density-functional calculations combined with Bayesian…

The formation and stability of a sulfur-rich surface of the zinc blende ZnS (001) single crystal have been examined by x-ray photoemission spectroscopy (XPS), low-energy electron diffraction (LEED), and density-functional theory (DFT)…

A comprehensive first-principles study of the energetics, electronic and magnetic properties of Co-doped GaN(0001) thin films are presented and the effect of surface structure on the magnetic coupling between Co atoms is demonstrated. It is…

The atomic surface and interface structure of bare and metal-coated ZnO(0001) Zn-polar wafers were investigated via surface x-ray diffraction. All bare samples showed the presence of a (1x1) overlayer of oxygen atoms located at the on-top…

An extensive theoretical investigation of the nonpolar (10$\bar{1}$0) and (11$\bar{2}$0) surfaces as well as the polar zinc terminated (0001)--Zn and oxygen terminated (000$\bar{1}$)--O surfaces of ZnO is presented. Particular attention is…

Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…

Electronic and atomic structures of the clean, and As and Te covered Si(211) surface are studied using pseudopotential density functional method. The clean surface is found to have (2 X 1) and rebonded (1 X 1) reconstructions as stable…

Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{1}$0) faces of zincblende and wurtzite AlN, GaN and InN…

We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very…

The reconstructions of the Ga polarity GaN(0 0 0 1) surface with and without trace amounts of arsenic and prepared by molecular beam epitaxy (MBE) have been studied with in situ reflection high-energy electron diffraction (RHEED) and…

Heterostructures of wurtzite based devices have attracted great research interests since the tremendous success of GaN in light emitting diodes (LED) industry. Among the possible heterostructure material candidates, high quality GaN thin…

GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…

Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…

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…

We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…

We propose, based on ab initio calculations, that the ground state (001) surface of $\alpha$-Ga should be covered by two layers of GaIII, a denser phase which is stable in the bulk only at high pressure and temperature. We discuss how this…

We study the molecular beam epitaxy of rock-salt ScN on the wurtzite GaN($1\bar{1}00$) surface. To this end, ScN is grown on free-standing GaN($1\bar{1}00$) substrates and self-assembled GaN nanowires that exhibit ($1\bar{1}00$) sidewalls.…

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the…

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…