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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)
Brushite, CaHPO4·2H2O, is a crystalline hydrated acidic form of calcium phosphate that occurs in both physiological and pathological biomineralization processes. Additionally, it is biocompatible in humans. Several groups have investigated the experimental Fourier transform infrared vibrational spectrum of brushite. These investigations have led to a(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)
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)
Predicting material properties of off-stoichiometry systems remains a long-standing and formidable challenge in rational materials design. A proper analysis of such systems by means of a supercell approach requires the exhaustive consideration of all possible superstructures, which can be a time-consuming process. On the contrary, the use of quasirandom(More)
Predicting material properties of disordered systems remains a long-standing and formidable challenge in rational materials design. To address this issue, we introduce an automated software framework capable of modeling partial occupation within disordered materials using a high-throughput (HT) first principles approach. At the heart of the approach is the(More)
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