Development of a robust tool to extract Mulliken and Lowdin charges from plane waves and its application to solid-state materials.

ABSTRACT: Chemically understanding the electronic structure of a given material provides valuable information about its chemical as well as physical nature and, hence, is the key to designing materials with desired properties. For example, to rationalize the structures of solid-state materials in terms of the valence-electron distribution, highly schematic, essentially non-quantum-mechanical electron-partitioning models such as the Zintl-Klemm concept have been introduced by assuming idealized ionic charges. To go beyond the limits of the aforementioned concept, a Mulliken and Löwdin population analytical tool has been developed to accurately calculate the charges in solid-state materials solely from first-principles plane-wave-based computations. This population analysis tool, which has been implem

SUBMITTER: Ertural C 

PROVIDER: S-EPMC9071923 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature