Abstract
The ground-state properties of ZnO in the rock-salt (B1), CsCl (B2), zinc-blende (B3), wurtzite (B4), cinnabar, cmcm, d- β -tin, NiAs, Immm, and Imm2 structures were investigated using an accurate first-principles total-energy calculations based on the full-potential augmented plane-wave plus local orbitals ( APW + lo ) method. The local density approximation was used for the exchange and correlation energy density functional. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability were calculated and compared to the available experimental data and previous theoretical works.
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 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.
