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).
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