Fermi surface nesting and phonon instabilities in simple cubic calcium

Ion Errea, Miguel Martinez-Canales, Artem R. Oganov, Aitor Bergara

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

Phonon instabilities and Fermi surface nesting are studied in the high-pressure simple cubic phase of calcium by means of ab initio calculations. We have focused on nesting along X, which could be responsible for some of the anomalies observed in the phonon spectrum. Phonon frequencies calculated with the density functional perturbation theory are imaginary at several Brillouin-zone points (e.g. at M). However, including anharmonic contributions to the potential might be crucial to stabilize simple cubic calcium, as solving the Schrodinger equation associated to the transversal unstable mode at M gives a positive frequency.

Original languageEnglish
Pages (from-to)443-448
Number of pages6
JournalHigh Pressure Research
Volume28
Issue number4
DOIs
Publication statusPublished - Dec 2008
Externally publishedYes

Keywords

  • Anharmonicity
  • Fermi surface nesting
  • High pressure
  • Phonon instabilities
  • Simple cubic calcium

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