Abstract
The local-density approximation of the density functional theory is used to study MCN2 crystals (M = Be, Mg, Ca, Zn, Cd, Hg) simulated in the chalcopyrite structure; their equilibrium lattice parameters are determined, the band structure and the density of states are calculated, the maps of deformation charge density distribution of valence electrons are obtained. The role of cations M in the formation of chemical bonds and the structure of valence bands of MCN2 crystals is revealed.
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.
