Abstract
Abstract Results of first-principles, density-functional calculations on single, periodic chains of (HF) x are reported. The chains consist of repeated unit cells each containing four HF monomers and the structures are constructed such that they resemble periodically repeated solitonic (ionic or Bjerrum) defects. Special emphasisis put on exploring how experimental studies of the electronic properties are influenced by the presence of the solitons, i.e., whether experiments can demonstrate the presence of the solitons. It is found that studies of the electron density (in position or momentum space) are less convenient in this respect, whereas studies of the electronic single-particle energies may be used. Certain experimental techniques may also be able to distinguish between ionic and Bjerrum defects.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
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.