Physics – Condensed Matter – Superconductivity
Scientific paper
2008-12-15
Phys. Rev. B 80, 094530 (2009)
Physics
Condensed Matter
Superconductivity
some figures and text have been improved and comparison with experiment has been added
Scientific paper
10.1103/PhysRevB.80.094530
Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always accompanied by a magnetic phase transition in all the compounds, while the nature of the transitions is different for the three systems. Our calculations explain the origin of the existence of a collapsed tetragonal phase in CaFe$_2$As$_2$ and its absence in BaFe$_2$As$_2$. We argue that changes of the Fermi surface nesting features dominate the phase transition under pressure rather than spin frustration or a Kondo scenario. The consequences for superconductivity are discussed.
Jeschke Harald O.
Kandpal Hem C.
Opahle Ingo
Valenti Roser
Zhang Yu-Zhong
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