An adaptive design approach for defects distribution modeling in materials from first-principle calculations
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DOI: 10.1007/s00894-020-04438-w
Abstract: Designing and understanding the mechanism of non-stoichiometric materials with enhanced properties is challenging, both experimentally and even computationally, due to the large number of chemical spaces and their distributions through the material. In the current… read more here.
Keywords: principle calculations; first principle; materials first; approach ... See more keywords
Electronic and optical properties of superhard C–N materials: a first-principles study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-017-0959-x
Abstract: The geometrical, electronic, and optical properties of 11 superhard C–N structures were investigated using density functional theory. The lattice parameters and energy bandgaps were calculated and compared with theoretical reports in literature. The absorption, reflectivity,… read more here.
Keywords: superhard materials; properties superhard; optical properties; electronic optical ... See more keywords