Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2

Yu Zhong Zhang, Ingo Opahle, Harald O. Jeschke, Roser Valentí

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Motivated by recent experimental measurements on pressure-driven phase transitions in Mott insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of such transitions. We present results for (i) the pressure-induced insulator to metal phase transition in the prototypical Mott insulator TiOCl as well as (ii) the pressure-induced structural and magnetic phase transitions in the family of correlated metals AFe2As2 (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very good agreement.

Original languageEnglish
Article number164208
JournalJournal of Physics Condensed Matter
Issue number16
Publication statusPublished - Apr 19 2010
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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