Related papers: Ab initio study of the TiO$_2$ Rutile(110)/Fe inte…
The discovery of high-temperature superconductivity in Fe-based compounds [1,2] has triggered numerous investigations on the interplay between superconductivity and magnetism [3] and, more recently, on the enhancement of transition…
The adsorption of $CO_2$ on the $Fe_3$$O_4$(001)-($\sqrt{2}$ $\times$ $\sqrt{2}$)R45{\deg} surface was studied experimentally using temperature programmed desorption (TPD), electron spectroscopies (UPS and XPS), and scanning tunneling…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
We investigate numerically, using the bond-fluctuation model, the adsorption of many random AB--copolymers with excluded volume interactions at the interface between two solvents. We find two regimes, controlled by the total number of…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for reduction of dinitrogen to ammonia; however there is little…
First principles electronic structure calculations are carried out to investigate the band alignments of tensile strained (001) Ge interfaced with (001) In$_{x}$Al$_{1-x}$As. The sensitivities of band offsets to interfacial structure,…
The structure and dynamics of atomic oxygen adsorbed on Ag(410) and Ag(210) surfaces have been investigated using density functional theory. Our results show that the adsorption configuration in which O adatoms decorate the upper side of…
Interfacial reaction between iron and MgO has been studied in situ during deposition of iron on MgO surface, using soft x-ray absorption spectroscopy. High sensitivity of the technique which is capable of detecting even a sub monolayer of a…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
Monolayer FeSe grown on SrTiO$_3$ (FeSe/STO) is an interfacial high temperature superconductor distinctively different from bulk FeSe. Due to the fragility of this two-dimensional system in the atmosphere, the investigation of its intrinsic…
The structural and electronic properties of the LaAlO3/Si(001) interface are determined using state-of-the-art electronic structure calculations. The atomic structure differs from previous proposals, but is reminiscent of La adsorption…
In this work we perform a first-principles study of the adsorption properties of an In adatom deposited on 1.75 monolayers (ML) InAs, forming a wetting layer on GaAs$(001)$ with the $\alpha_2 (2\times4)$ or $\beta_2 (2\times4)$…
We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…
Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential…
Single-layer FeSe films grown on (001) SrTiO3 substrates have shown a significant increase in superconducting transition temperature compared to bulk FeSe. Several mechanisms have been proposed to explain such enhancement, including…
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function…