相关论文: An atomically thin oxide layer on the elemental su…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The physics of oxide superlattices is considered for pristine (001) multilayers of the band insulators LaAlO3 and SrTiO3 with alternating p and n interfaces. First principles results and a model of capacitor plates offer a simple paradigm…
In the latest years the optical engineer's toolbox has welcomed a new concept, the metasurface. In a metasurface, properly tailored material inclusions are able to reshape the electromagnetic field of an incident beam. Change of amplitude,…
Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stability of high coverage oxygen structures, we performed density…
We studied the electronic structure Bi(2)Se(3) employing density functional theory. The calculations show that the Dirac states primarily consists of the states at the interface of surface and sub-surface quintuple layers and the emergence…
We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PW description of exchange and correlation. We consider both CaO and TiO2 terminations of…
Silicon oxide can be formed in a crystalline form, when prepared on a metallic substrate. It is a candidate support catalyst and possibly the ultimately-thin version of a dielectric host material for two-dimensional materials (2D) and…
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…
The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular…
Surfaces of homoepitaxially grown TiO2-terminated SrTiO3(001) were studied in situ with scanning tunneling microscopy and spectroscopy. By controlling the Ti/Sr ratio, two-dimensional domains of highly ordered linear nanostructures,…
A series of First Principles calculations is undertaken to characterize and explain the enhancement of the catalytic activity of oxygen on top of very disordered nanomaterials of Pt. As the adsorption of OH fragment on top of the surfaces…
A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxial graphene and titanium dioxide nanoparticles. In…
Titanium dioxide (TiO$_2$) plays a central role in the study of artificial photosynthesis, owing to its ability to perform photocatalytic water splitting. Despite over four decades of intense research efforts in this area, there is still…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
The durability of passivable metals and alloys is often limited by the stability of the surface oxide film, the passive film, providing self-protection against corrosion in aggressive environments. Improving this stability requires to…
Superconducting qubits are a key contender for quantum computing elements, but they often face challenges like noise and decoherence from two-level systems (TLS). Tantalum (Ta) qubits are notable for their long T$_1$ coherence times nearing…
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…
In our continuing attempts to understand theoretically various surface properties such as corrosion and potential catalytic activity of actinide surfaces in the presence of environmental gases, we report here the first ab initio study of…
Controlling the surface structure on the atomic scale is a major difficulty for most transition metal oxides; this is especially true for the ternary perovskites. The influence of surface stoichiometry on the atomic structure of the…