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Updated: Jun 3, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2
Yu-Zhong Zhang1, Ingo Opahle, Harald O Jeschke
1Institut für Theoretische Physik, Goethe-Universität Frankfurt, Max-von-Laue-Strasse 1, 60438 Frankfurt am Main, Germany.
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 AFe(2)As(2) (A = Ca, Sr, Ba). Comparison of our predictions with existing experimental results yields very good agreement.
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