Journal = "European Journal of Mineralogy",ĪSTM_id = "Chelikowsky, J.R. Title = "An X-ray study of the temperature dependence of the quartz structure", Title = "Structural properties of alpha-quartz under high pressure and amorphization effects", Title = "Change of the crystal structure of quartz to the high temperature form under irradiation",ĪSTM_id = "Di Pompinio, A. Journal = "Journal of Applied Crystallography",ĪSTM_id = "Kolontsova, E.V. Title = "Application of the pattern-fitting structure-refinement method to x-ray powder diffractometer patterns", Title = "Investigation of the structure and properties of quartz in the alpha - beta transition range by neutron diffraction and mechanical spectroscopy",ĪSTM_id = "Young, R.A. Title = "Rietveld refinement of amorphous Si O2 prepared via sol-gel method",ĪSTM_id = "Nikitin, A.N. Title = "Structure determination of alpha-quartz up to 68*10exp8 Pa", Journal = "Journal of Physics and Chemistry of Solids",ĪSTM_id = "d'Amour, H. Title = "Study of quantum effects on atomic displacements in quartz", Journal = "Zeitschrift fuer Kristallographie (1979-2010)",ĪSTM_id = "Fujishita, H. Title = "Structure of alpha-quartz as a function of temperature and pressure", Title = "State-of-the-art high-resolution powder X-ray diffraction (HRPXRD) illustrated with Rietveld structure refinement of quartz, sodalite, tremolite and meionite",ĪSTM_id = "Ogata, K. We additionally find that several known insulators are predicted to be metallic. Some internal testing by the Materials Project supports these statements typically, we find that band gaps are underestimated by ~40%. Typically the disagreement is reported to be ~50% in the literature. In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated.
The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. Stability is tested against all potential chemical combinations that result in the material's composition. The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Typically accurate to the second digit.Ĭalculated formation energy from the elements normalized to per atom in the unit cell. Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below).
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