Wahyu Setyawan

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Nanoscale electronic devices made from carbon nanotubes, such as transistors and sensors, are much smaller and more versatile than those that rely on conventional microelectronic chips, but their development for mass production has been thwarted by difficulties in aligning and integrating the millions of nanotubes required. Inspired by biomolecular(More)
Topological insulators (TI) are becoming one of the most studied classes of novel materials because of their great potential for applications ranging from spintronics to quantum computers. To fully integrate TI materials in electronic devices, high-quality epitaxial single-crystalline phases with sufficiently large bulk bandgaps are necessary. Current(More)
For the purpose of creating a database of electronic structures of all the known inorganic compounds, we have developed a computational framework based on high-throughput ab initio calculations (AFLOW) and an online repository (www.aflowlib.org). In this article, we report the first step of this task: the calculation of band structures for 7439 compounds(More)
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical realization of these opportunities requires systematic generation and classification of(More)
We report results of the first computer simulation studies of a physically adsorbed gas on a quasicrystalline surface Xe on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using a semiempirical gas-surface interaction, based on conventional combining rules, and the usual Lennard-Jones Xe-Xe interaction. The resulting adsorption(More)
Fe nanoclusters are becoming the standard catalysts for growing single-walled carbon nanotubes via chemical vapor decomposition. Contrary to the Gibbs-Thompson model, we find that the reduction of the catalyst size requires an increase of the minimum temperature necessary for the growth. We address this phenomenon in terms of solubility of C in Fe(More)
Empirical databases of crystal structures and thermodynamic properties are fundamental tools for materials research. Recent rapid proliferation of computational data on materials properties presents the possibility to complement and extend the databases where the experimental data is lacking or difficult to obtain. Enhanced repositories that integrate both(More)
Lubricants can affect quasicrystalline coating surfaces by modifying the commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane, propane, and benzene on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using novel(More)
We describe the design and operation of a unique hydraulic press for the study of scintillator materials under isostatic pressure. This press, capable of developing a pressure of a gigapascal, consists of a large sample chamber pressurized by a two-stage hydraulic amplifier. The optical detection of the scintillation light emitted by the sample is(More)
Thermodynamic properties of Ne, Ar, Kr, and Xe adsorbed on an Al-NiCo quasicrystalline surface (QC) are studied with Grand Canonical Monte Carlo by employing Lennard-Jones interactions with parameter values derived from experiments and traditional combining rules. In all the gas/QC systems, a layer-by-layer film growth is observed at low temperature. The(More)
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