We have performed first-principles density-functional projector augmented-wave calculations to investigate the energetics of Mg and B adsorption on polar zinc oxide (ZnO) surfaces, thereby to understand the origin of the peculiar affinities between an epitaxial MgB_2 film and the ZnO substrate. We found that the (0001) Zn surface is relatively inert, while the (0001̅ ) O surface is very reactive in the adsorption of atomic species, where a triplaner BO_3 (a hump of MgO_3) binding unit is formed as a consequence of the B (Mg) atom adsorption on the surface. These binding units would be formed at an early stage in the epitaxial growth of MgB_2 film on the ZnO substrate, and subsequently lead to the formation of the reaction products that were...
Zinc blende (ZB) ZnO has gained increasing research interest due to its favorable properties and its...
Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications,...
We have calculated the stability of two of the low-index surfaces known to dominate the morphology o...
We have performed first-principles density-functional projector augmented-wave calculations to inves...
The adsorption of atomic nitrogen and oxygen on the (2110) crystal face of zinc oxide (ZnO) was stud...
Density functional theory calculations were used to model the structure and properties of ZnO (1010)...
Zinc oxide thin films grown via atomic layer deposition have been under intense research for the pas...
Density functional theory and a pseudopotential plane-wave approach are employed to study the effect...
The adsorption of NO and NO2 was studied on the (2110) crystal face of zinc oxide (ZnO). Binding ene...
The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001...
The interface of biological molecules with inorganic surfaces has been the subject of several recent...
Structures of the two-dimensional atomic nuclei on ZnO (0001)-Zn and (0001)-O polar surfaces were st...
A first principles density function investigation of the structural, electrical and optical properti...
From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerouspotential app...
Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications,...
Zinc blende (ZB) ZnO has gained increasing research interest due to its favorable properties and its...
Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications,...
We have calculated the stability of two of the low-index surfaces known to dominate the morphology o...
We have performed first-principles density-functional projector augmented-wave calculations to inves...
The adsorption of atomic nitrogen and oxygen on the (2110) crystal face of zinc oxide (ZnO) was stud...
Density functional theory calculations were used to model the structure and properties of ZnO (1010)...
Zinc oxide thin films grown via atomic layer deposition have been under intense research for the pas...
Density functional theory and a pseudopotential plane-wave approach are employed to study the effect...
The adsorption of NO and NO2 was studied on the (2110) crystal face of zinc oxide (ZnO). Binding ene...
The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001...
The interface of biological molecules with inorganic surfaces has been the subject of several recent...
Structures of the two-dimensional atomic nuclei on ZnO (0001)-Zn and (0001)-O polar surfaces were st...
A first principles density function investigation of the structural, electrical and optical properti...
From the catalytic, semiconducting, and optical properties of zinc oxide (ZnO) numerouspotential app...
Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications,...
Zinc blende (ZB) ZnO has gained increasing research interest due to its favorable properties and its...
Zn:ZnO nanostructures have been studied extensively due to their potential use in many applications,...
We have calculated the stability of two of the low-index surfaces known to dominate the morphology o...