Abstract
We discuss the rigorous characterization of the electron density Laplacian of crystals in terms of its topological properties: critical points (CPs), zero flux surfaces, and accumulation and depletion basins. Comparison with the atomic shell structure is exploited to characterize the numerous core critical points so that the important effort is applied to the more significant valence structure. Efficient algorithms are adapted or newly developed for the main tasks of topological study: finding the critical points, determining the 1D and 2D bundles of (3, − 1) and (3, + 1) CPs, and integrating well-defined properties within the accumulation and depletion basins. As an application of the tools and concepts developed we perform a quantitative analysis of chemical bonding on group IV semiconductors, mainly devoted to the properties of the diamond phase but also including the main effects of allotropy influences on these elements. The topological analysis of the Laplacian provides a complementary and very diff...
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
