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Summary: IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER
J. Phys.: Condens. Matter 19 (2007) 226202 (13pp) doi:10.1088/0953-8984/19/22/226202
A semi-local quasi-harmonic model to compute the
thermodynamic and mechanical properties of silicon
nanostructures
H Zhao and N R Aluru1
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and
Technology, UIUC, USA
E-mail: aluru@uiuc.edu
Received 27 December 2006, in final form 13 April 2007
Published 3 May 2007
Online at stacks.iop.org/JPhysCM/19/226202
Abstract
This paper presents a semi-local quasi-harmonic model with local phonon
density of states (LPDOS) to compute the thermodynamic and mechanical
properties of silicon nanostructures at finite temperature. In contrast to an
earlier approach (Tang and Aluru 2006 Phys. Rev. B 74 235441), where a
quasi-harmonic model with LPDOS computed by a Green's function technique
(QHMG) was developed considering many layers of atoms, the semi-local
approach considers only two layers of atoms to compute the LPDOS. We show
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