All-electron mixed-basis calculation to optimize structures of vanadium clusters

Y. C. Bae, H. Osanai, K. Ohno, M. Sluiter, Y. Kawazoe

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

As a powerful ab initio method for systems with transition metal elements, all-electron mixed-basis approach which uses both plane waves and atomic orbitals as basis functions is tested to optimize structures of vanadium clusters. A good agreement with several previous calculations is obtained for V2 and V4.

Original languageEnglish
Pages (from-to)432-434
Number of pages3
JournalMaterials Transactions
Volume42
Issue number3
DOIs
Publication statusPublished - 2001 Jan 1

Keywords

  • Ab initio
  • Electronic states
  • Electronic-structure
  • Micro cluster
  • Steepest Descent Method

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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