Abstract
We evolve an effective interionic interaction potential (EIoIP) to investigate the pressure induced phase transitions from Zinc blende (B3) to Rocksalt (B1) structure in ZnSe semiconductor. The developed potential consists of the long-range Coulomb and three-body interactions (TBI) and the Hafemeister and Flygare type short-range (SR) overlap repulsion extended upto the second neighbor ions and the van der Waals (vdW) interaction. The three-body interactions arise from the electron-shell deformation when the nearest-neighbor ions overlap and has been employed for detailed studies of pressure-induced phase-transition behavior of ZnSe semiconductors. Our calculated value of the phase transition pressure (Pt) is higher and the magnitude of the discontinuity in volume at the transition pressure is consistent with reported data. The variation of second-order elastic constants with pressure resembles that observed in some binary semiconductors. It is inferred that the vdW interaction is effective in obtaining the Debye temperature, Gruneisen parameter, thermal expansion coefficient and compressibility. It is argued that the model with TBI (model II) has yielded somewhat more realistic predictions of the phase-transition and high-pressure behavior as compared to usual two-body potentials (model I) based on phenomenological approach.
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.
