Abstract
ABSTRACTLayered CuInPS(Se) crystals in ferrielectric and paraelectric phases were investigated for the first time via the plane-wave pseudo-potential methodology within density functional theory (DFT). Was proved that structural and electronic properties of the van der Waals layered crystals should be calculated applying dispersion correction to the DFT formalism. The partial and projected density of states were used to evaluate the electronic band structure changes under phase transition. Instability of the CuInPS(Se) crystals was successfully explained by the second-order Jahn-Teller effect.
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.
