相关论文: Experimentally informed structure optimization of …
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…
Competition between electronic and atomic reconstruction is a constantly recurring theme in transition-metal oxides. We use density functional theory calculations to study this competition for a model system consisting of a thin film of the…
We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of oxide semiconductors. Using TiO2 as an example, we show that a sequential doping scheme with…
An experimental study of the electronic structure of copper intercalated titanium dichalcogenides in a wide range of copper concentrations (x = 0.05 - 0.6) using the x-rays photoemission spectroscopy, resonant photoemission and x-rays…
The present review gives an overview of the highlights of more than 10 years of research on synthesis and applications of ordered oxide structures (nanotube layers, hexagonal pore arrangements) that are formed by self-organizing anodization…
A systematic investigation has been performed to optimize the microstructure of $\mathrm{L1_0-FePt-SiO_x}$ granular thin film as recording media for heat-assisted magnetic recording. The FePt-BN nucleation layer, which is stable even at…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
Organic semiconductors tend to self-assemble into highly ordered and oriented morphologies with anisotropic optical properties. Studying these optical anisotropies provides insight into processing-dependent structural properties and informs…
We have developed a method for prediction of the hardest crystal structures in a given chemical system. It is based on the evolutionary algorithm USPEX (Universal Structure Prediction: Evolutionary Xtallography) and electronegativity-based…
Metal-organic framework (MOF) thin-films show unmatched promise as smart membranes and photo-catalytic coatings. However, their nucleation and growth resulting from intricate molecular assembly processes are not well understood, yet crucial…
Delafossites, comprised of noble metal (A+) and strongly correlated sublayers (BO2-), form natural superlattices with highly anisotropic properties. These properties hold significant promise for various applications, but their exploitation…
TiO$_2$ and SrTiO$_3$ are well known materials in the field of photocatalysis due to their exceptional electronic structure, high chemical stability, non-toxicity and low cost. However, owing to the wide band gap, these can be utilized only…
The search for thin film electro-optic (EO) materials that can retain superior performance under cryogenic conditions has become critical for quantum computing. Barium titanate thin films show large linear EO coefficients in the tetragonal…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
Bone structure is generally hierarchically organized into organic (collagen, proteins,...), inorganic (hydroxyapatite (HAP)) components. However, many fundamental mechanisms of the biomineralization processes such as HAP formation, the…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
The structure of titanium films on \alpha - Al2O3(0001) surfaces at room temperature was investigated through in situ reflection high energy electron diffraction (RHEED). The \alpha-phase of titanium was observed to grow with the Ti(0001)…
Crystalline symmetries have played a central role in the identification of topological materials. The use of symmetry indicators and band representations have enabled a classification scheme for crystalline topological materials, leading to…
Organic light-emitting diodes (OLEDs) have successfully entered the display market and continue to be attractive for many other applications. As state-of-the-art OLEDs can reach an internal quantum efficiency (IQE) of almost 100 %, light…