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 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.

Legal notice
  • Legal notice:

    Copyrighted materials, (c) Pielaszek Research, all rights reserved.
    The above materials, including auxiliary resources, are subject to Publisher's copyright and the Author(s) intellectual rights. Without limiting Author(s) rights under respective Copyright Transfer Agreement, no part of the above documents may be reproduced, stored in or introduced into a retrieval or caching system, or transmitted in any form or by any means (electronic, mechanical, photocopying, recording or otherwise), or for any purpose, without the express written permission of Pielaszek Research, the Publisher. Express permission from the Author(s) is required to use the above materials for academic purposes, such as lectures or scientific presentations.
    In every case, proper references including Author(s) name(s) and URL of this webpage: http://science24.com/paper/3628 must be provided.

 

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
Google
 
Web science24.com
© 1998-2021 pielaszek research, all rights reserved Powered by the Conference Engine