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.
@article{arxiv.0910.0158,
title = {Pressure-driven phase transitions in correlated systems},
author = {Yu-Zhong Zhang and Ingo Opahle and Harald O. Jeschke and Roser Valenti},
journal= {arXiv preprint arXiv:0910.0158},
year = {2010}
}
Comments
Submitted to Journal of Physics: Condensed Matter (proceedings ICM 2009)