Total energy and electronic structure of the ZnO nanotips: ab initio calculation

Ruslana M. Balabay ,  Helen Y. Chernonog 


Calculation has been performed within the local density approximation to the density functional formalism. The electron-ion interaction has been modeled by ab initio norm-conserving pseudopotentials Hartwigsen, Goedecker, Hutter. The ground state electronic and atomic structures and its energy are obtained by “dynamical simulated annealing” (the Car-Parinello method).
For the calculation a superlattice geometry was chosen. The atomic basis of the primitive tetragonal unit cell of the superlattice consisted of 13 atom, 7 of which were Zn atoms and 6 – were O atoms, which formed a isolate configuration.
Another atomic basis consisted of 11 atoms, 5 of which were Zn atoms and 6 were O atoms, which formed a defect configuration with 3 layers along the z-axis and the infinite plane along the x-axis and the y-axis. Were received total energy and cards of the valent electron density for 2 configurations.


Presentation: poster at E-MRS Fall Meeting 2005, Symposium D, by Ruslana M. Balabay
See On-line Journal of E-MRS Fall Meeting 2005

Submitted: 2005-05-19 15:39
Revised:   2009-06-07 00:44