Related papers: Morphological characterization of Ge ion implanted…
Using x-ray powder diffraction technique at various temperatures and applied magnetic fields, we have studied the magnetostructural properties of Ce(Fe0.95Si0.05)2. The x-ray diffraction data establish quantitative relationships between…
The silicon/silicon dioxide (Si/SiO2) interface plays a crucial role in the performance, cost, and reliability of most modern microelectronic devices, from the basic transistor to flash memory, digital cameras, and solar cells. Today the…
The ferroelectric trends of rutile (TiO$_2$) in bulk and at the (110) surface are investigated by means of ab initio density functional theory. We discuss the underlying mechanism of the incipient ferroelectric behavior of rutile in terms…
We report on the detection of diffraction gratings buried below a stack of tens of 18 nm thick $\mathrm{SiO_2}$ and $\mathrm{Si_3N_4}$ layers and an optically opaque metal layer, using laser-induced, extremely-high frequency ultrasound. In…
Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter…
Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…
We perform electronic structure calculations for the recently synthesized iron-based superconductor LiFeO$_2$Fe$_2$Se$_2$. In contrast to other iron-based superconductors, this material comprises two different iron atoms in 3$d^5$ and…
In this paper, electron microscopy images of microstructures formed on Ge surfaces by ion beam irradiation were processed to extract topological features as skeleton graphs, which were then embedded using a graph convolutional network. The…
Muscovite mica sheets with a thickness of 25 {\mu}m were irradiated by various kinds of swift heavy ions (Sn, Xe and Bi) in HIRFL. The fluences ranged from 1$\times$10^{10} ions/cm^2 to 8$\times$10^{11} ions/cm^2. The electronic energy loss…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
In this work we develop an ab initio informed rate theory model to track the spatial and temporal evolution of implanted ions (Cr+) in Fe and Fe-14%Cr during high dose irradiation. We focus on the influence of the specimen surface, the…
Achieving large-area uniform two-dimensional (2D) metal-organic frameworks (MOFs) and controlling their electronic properties on inert surfaces is a big step towards future applications in electronic devices. Here we successfully fabricated…
We have investigated the properties of the $\beta$-Ga$_2$O$_3$($\bar201$)/HfO$_2$/Cr/Au MOS (metal-oxide-semiconductor) system after annealing (450$^\circ$C) in different ambient conditions (forming gas, N$_2$ and O$_2$). Defect properties…
Graphene halfly doped with H or F possesses local magnetization at the undoped C sites. Thus the Seebeck coefficient is different for each spin channel and its sign also changes depending on the spin polarization. Deposition of doped…
Tailoring the magnetic properties of iron oxide nanosystems is essential to expand their biomedical applications. In this study, the 34 nm iron oxide nanocubes with two phases consisting of Fe3O4 and alpha-Fe2O3 were annealed for 2 hours in…
Using molecular dynamics simulations we investigate the dependence of the structural and vibrational properties of the surfaces of sodo-silicate glasses on the sodium content as well as the nature of the surface. Two types of glass surfaces…
Using scanning tunneling microscopy (STM) in ultra high vacuum and atomic force microscopy, we investigate the corrugation of graphene flakes deposited by exfoliation on a Si/SiO2 (300 nm) surface. While the corrugation on SiO2 is…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
In an extension of Fischera & Martin (2012a) and Heitsch (2013), two aspects of the evolution of externally pressurized, hydrostatic filaments are discussed. (a) The free-fall accretion of gas onto such a filament will lead to filament…
The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1x1017 cm-2) commercially pure titanium (cp-Ti) and first-principles density functional theory (DFT) calculations…