Vibrational modes of silicon nanostructures

Xiaodun Jing, N. Troullier, James R. Chelikowsky, K. Wu, Y. Saad

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

We present a method for predicting the vibrational modes of small semiconductor clusters. We employ ab initio pseudopotentials and apply a higher-order finite difference procedure to solve the Kohn-Sham equations. We predict the vibrational modes of small silicon clusters (Sin, n = 4-7) based on their ground state structures. Our calculated vibrational modes agree very well with experimental data, and with other theoretical calculations based on quantum chemistry and tight binding methods. This comparison confirms the accuracy of the finite difference procedure for calculating not only the first order derivative of the energy, but the second derivatives as well. It also validates the accuracy of pseudopotential-local density calculations for the ground state structures for Si clusters.

Original languageEnglish (US)
Pages (from-to)231-235
Number of pages5
JournalSolid State Communications
Volume96
Issue number4
DOIs
StatePublished - Oct 1995

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