Abstract
Abstract Structural and elastic properties of silver chromate in normal (CrAg 2 O 4 ) and inverse (Ag 2 CrO 4 ) spinel structure have been studied using density functional theory (DFT) together with Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional implemented in VASP package. It is observed that studied compound satisfy the well-known requirements of mechanical stability for cubic crystals. So we can infer that studied compound is stable both in normal (CrAg 2 O 4 ) and inverse (Ag 2 CrO 4 ) spinel structure. Electronic, optical and vibrational properties of Ag 2 CrO 4 at 0 and 11 GPa have also been studied. Zone-centre phonon frequencies and the phonon dispersion relations along high symmetry directions of the silver chromate have been calculated using phonon software with the forces calculated with VASP. Our calculated lattice constant values, Raman spectrum modes and fundamental bandgap values are in good agreement with recent studies which can motivate further experimental and theoretical attention.
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.
