A semi-local quasi-harmonic model to compute the thermodynamic and mechanical properties of silicon nanostructures

H. Zhao, N. R. Aluru

Research output: Contribution to journalArticlepeer-review

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 that the semi-local approach combines the accuracy of the QHMG approach and the computational efficiency of the local quasi-harmonic model. We present results for several silicon nanostructures to address the accuracy and efficiency of the semi-local approach.

Original languageEnglish (US)
Article number226202
JournalJournal of Physics Condensed Matter
Volume19
Issue number22
DOIs
StatePublished - Jun 6 2007

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'A semi-local quasi-harmonic model to compute the thermodynamic and mechanical properties of silicon nanostructures'. Together they form a unique fingerprint.

Cite this