Total energy and electronic structure of the ZnO nanotips: ab initio calculation 
Ruslana M. Balabay , Helen Y. Chernonog 

Abstract 
Calculation has been performed within the local density approximation to the density functional formalism. The electronion interaction has been modeled by ab initio normconserving pseudopotentials Hartwigsen, Goedecker, Hutter. The ground state electronic and atomic structures and its energy are obtained by “dynamical simulated annealing” (the CarParinello method).

Presentation: poster at EMRS Fall Meeting 2005, Symposium D, by Ruslana M. Balabay Submitted: 20050519 15:39 Revised: 20090607 00:44 
 
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