DFT evaluation of thermomechanical properties of scheelite type MLiF4 (M = La, Ce, Pr, Nd, Pm, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu)

Benoit Minisini, Patrick Bonnaud, Qiuping A. Wang, François Tsobnang

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Rare earth fluoroscheelites lattice parameters have been investigated using the Vienna Ab initio Simulation Package within the generalized gradient approximation. Elastic constants were evaluated by stress-strain method as implemented in MedeA interface for all the compounds. In all the calculations the f-electrons were kept frozen in the core. The calculated bulk moduli are in good agreement with the three available experimental data. Consequently we can think in a reliable prediction of the 10 others values. From energies of formation and mechanical stability criteria all the structures are supposed to be stable even though cationic repulsion is important in compounds from La to Sm.

Original languageEnglish
Pages (from-to)156-160
Number of pages5
JournalComputational Materials Science
Volume42
Issue number1
DOIs
Publication statusPublished - 2008 Mar 1

Keywords

  • DFT
  • Elastic properties
  • Rare earth fluoroscheelite
  • Thermodynamic properties

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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