Abstract
Motivated by recent experimental measurements on pressure-driven phasetransitions in Mott insulators as well as the new iron pnictide superconductors, weshow that first principles Car–Parrinello molecular dynamics calculations area powerful method to describe the microscopic origin of such transitions. Wepresent results for (i) the pressure-induced insulator to metal phase transitionin the prototypical Mott insulator TiOCl as well as (ii) the pressure-inducedstructural and magnetic phase transitions in the family of correlated metalsAFe2As2 (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very goodagreement.
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