A first principles study of the elastic properties in perovskite-type RRh3B and RRh3C with R = Sc, y and La

R. Sahara, T. Shishido, A. Nomura, K. Kudou, S. Okada, Vijay Kumar, K. Nakajima, Y. Kawazoe

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

First principles calculations have been performed on perovskite-type RRh3B and RRh3C (R = Sc, Y and La) compounds to obtain the equilibrium lattice constants and elastic properties such as the elastic constants, bulk moduli, shear moduli, and Young's moduli. The calculated lattice constants are in excellent agreement with the experimental results. A new relationship between the bulk modulus and the nearest neighbor distance is proposed for the present systems.

Original languageEnglish
Pages (from-to)12-16
Number of pages5
JournalComputational Materials Science
Volume36
Issue number1-2
DOIs
Publication statusPublished - 2006 May 1

Keywords

  • Bulk modulus
  • Elastic properties
  • First principles calculations
  • Perovskite-type borides and carbides
  • Vickers hardness

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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