Local structural studies of Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$ using atomic pair distribution function analysis

Abstract

Systematic local structural studies of Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$ system are undertaken at room temperature using atomic pair distribution function (PDF) analysis. The local structure of the Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$ is found to be well described by the long-range structure extracted from the diffraction experiments, but with anisotropic atomic vibrations of the constituent atoms ($U_{11}$ = $U_{22}\ne U_{33}$). The crystal unit cell parameters, the FeAs${}_4$ tetrahedral angle and the pnictogen height above the Fe-plane are seen to show systematic evolution with K doping, underlining the importance of the structural changes, in addition to the charge doping, in determining the properties of Ba${}_{1-x}$K${}_x$Fe${}_2$As${}_2$.

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