Pressure-driven phase transitions in correlated systems
arXiv:0910.0158 · doi:10.1088/0953-8984/22/16/164208
Abstract
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 FeAs (=Ca,Sr,Ba). Comparison of our predictions with existing experimental results yields very good agreement.
Submitted to Journal of Physics: Condensed Matter (proceedings ICM 2009)
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