TY - JOUR
T1 - Pressure-driven phase transitions in TiOCl and the family (Ca, Sr, Ba)Fe2As2
AU - Zhang, Yu Zhong
AU - Opahle, Ingo
AU - Jeschke, Harald O.
AU - Valentí, Roser
PY - 2010/4/19
Y1 - 2010/4/19
N2 - 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.
AB - 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.
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U2 - 10.1088/0953-8984/22/16/164208
DO - 10.1088/0953-8984/22/16/164208
M3 - Article
C2 - 21386414
AN - SCOPUS:77950804770
SN - 0953-8984
VL - 22
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 16
M1 - 164208
ER -