Related papers: First-principles study of nucleation, growth, and …
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
Al-induced layer exchange crystallization of amorphous Ge thin films has been demonstrated recently, and provides a suitable system to characterize, model and control Ge crystal growth on non-crystalline substrates. Direct observation of Ge…
The discovery of high temperature superconductivity in FeSe films on SrTiO3 substrate has inspired great experimental and theoretical interests. First-principles density functional theory calculations, which have played an important role in…
Epitaxial Fe4N thin films grown on lattice-matched LaAlO3 (LAO) substrate using sputtering and molecular beam epitaxy techniques have been studied in this work. Within the sputtering process, films were grown with conventional direct…
The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…
Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…
Thin films of magnetite (Fe3O4) are grown on single crystal GaAs (100) substrate by pulsed laser deposition. X ray diffraction (XRD) result shows the (111) preferred orientation of the Fe3O4 film and x-ray photoelectron spectroscopy confirm…
We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…
Poly(ethylene imine) functionalized carbon nanotube thin films, prepared using the vacuum filtration method, were decorated with Au nanoparticles by in situ reduction of HAuCl4 under mild conditions. These Au nanoparticles were subsequently…
We study how FeO w\"{u}stite films on Ru(0001) grow by oxygen-assisted molecular beam epitaxy at elevated temperatures (800-900 K). The nucleation and growth of FeO islands are observed in real time by low-energy electron microscopy (LEEM).…
Density functional theory is used to investigate the interactions between a layer of magnesium hydroxide, Mg(OH)2, the magnesium (Mg) surface Mg(0001), and the three amino acids glycine, proline and glutamine. The aim is to improve the…
Polar catastrophe at the interface of oxide materials with strongly correlated electrons has triggered a flurry of new research activities. The expectations are that the design of such advanced interfaces will become a powerful route to…
We investigate the anisotropy of the optical properties of thin Fe films on GaAs(001) from first-principles calculations. Both intrinsic and magnetization-induced anisotropy are covered by studying the system in the presence of spin-orbit…
The knowledge of how oxygen atoms are distributed at a magnetic-metal / oxide, or magnetic-metal / non-magnetic-metal interface, can be an useful tool to optimize device production. Multilayered Ni81Fe19 / Ta samples consisting of 15…
We studied the structural and magnetic properties of \FeC~thin films deposited by co-sputtering of Fe and C targets in a direct current magnetron sputtering (dcMS) process at a substrate temperature (\Ts) of 300, 523 and 773\,K. The…
A growth diagram of Lu-Fe-O compounds on MgO (111) substrates using pulsed laser deposition is constructed based on extensive growth experiments. The LuFe$_2$O$_4$ phase can only be grown in a small range of temperature and O$_2$ pressure…
In this work we present a study of the structural properties of Fe$_{100-x}$ Ga$_x$ grown by Molecular Beam Epitaxy on Mg0(100). We combine long range and local/chemically selective X-ray probes (X-ray Diffraction and X-ray absorption…
The growth of Fe nanoclusters on the Ge(001) surface has been studied using lowtemperature scanning tunnelling microscopy (STM) and density functional theory (DFT) calculations. STM results indicate that Fe nucleates on the Ge(001) surface,…
The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer,…
We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of materials processing. Specifically, we study the molecular beam…