Origin of anomalous lattice expansion in oxide nanoparticles

S. Tsunekawa, K. Ishikawa, Z. Q. Li, Y. Kawazoe, A. Kasuya

Research output: Contribution to journalArticlepeer-review

412 Citations (Scopus)


The lattice constant change in oxide (ionic) nanoparticles originates from the variation in nominal ionic valences. The reduction of the valence induces an increase in the lattice constant due to the decrease in electrostatic forces, but the increase in the valence does not always lead to lattice shrinkage. Nanoparticles with the increase in ionicity or nominal valence may show either expansion or shrinkage, depending on the structure of the large clusters. Therefore, first-principles computer simulations of various kinds of large ionic clusters are necessary.

Original languageEnglish
Pages (from-to)3440-3443
Number of pages4
JournalPhysical review letters
Issue number16
Publication statusPublished - 2000 Oct 16
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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