Abstract
This chapter provides introductory material on use of Wannier functions for analyzing chemical bonding in crystalline solids. Wannier functions are obtained by applying a unitary transformation to Bloch functions. In particular, so-called maximally localized Wannier functions (MLWFs) are obtained under the widely used maximal-localization criterion. Although this criterion does not directly reflect chemical intuition other than localization, MLWFs often provide us useful chemical insights. Two simple examples are dealt with to show how to use MLWFs in chemical bonding analyses. In the first example, 2c–2e inter-cluster, 3c–2e inter-cluster, and intra-cluster bonding orbitals in α-rhombohedral boron are extracted as Wannier functions. In the second example, CoCo bonding orbitals in cobalt aluminide (an 18−n compound with n=6) are extracted as Wannier functions.
Sign-in/Register to access full text options 
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 callMore From: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
Disclaimer: 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.
