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Magnetic properties of LaO$_{1-x}$F$_x$FeAs

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arxiv 0810.4278 v3 pith:LHXXXGE6 submitted 2008-10-23 cond-mat.supr-con

classification cond-mat.supr-con
keywords magneticdopingcalculationsdependencefunctionalorthorhombicstructurecalculation
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abstract

Using state-of-the-art first-principles calculations we have elucidated the complex magnetic and structural dependence of LaOFeAs upon doping. Our key findings are that (i) doping results in an orthorhombic ground state and (ii) there is a commensurate to incommensurate transition in the magnetic structure between $x=0.025$ and $x=0.04$. Our calculations further imply that in this system magnetic order persists up to the onset of superconductivity at the critical doping of $x=0.05$. Finally, our investigations of the undoped parent compound reveal an unusually pronounced dependence of the magnetic moment on details of the exchange-correlation (xc) functional used in the calculation. However, for all choices of xc functional an orthorhombic structure is found.

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