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- W2072611013 abstract "Superconductivity up to 30 K in charge neutrally doped ${text{BaFe}}_{2}{({text{As}}_{1ensuremath{-}x}{text{P}}_{x})}_{2}$ has been ascribed to chemical pressure caused by the shrinking unit cell. But the latter induces no superconductivity in $({text{Ba}}_{1ensuremath{-}x}{text{Sr}}_{x}){text{Fe}}_{2}{text{As}}_{2}$ in spite of the same volume range. We show that the spin-density-wave (SDW) state of ${text{BaFe}}_{2}{text{As}}_{2}$ becomes suppressed in ${text{BaFe}}_{2}{({text{As}}_{1ensuremath{-}x}{text{P}}_{x})}_{2}$ by a subtle reorganization of the crystal structure, where arsenic and phosphorus are located at different coordinates ${z}_{text{As}}$ and ${z}_{text{P}}$. High-resolution x-ray diffraction experiments with ${text{BaFe}}_{2}{({text{As}}_{1ensuremath{-}x}{text{P}}_{x})}_{2}$ single crystals reveal almost unchanged Fe-P bonds, but a contraction of the Fe-As bonds, which remain nearly unchanged in $({text{Ba}}_{1ensuremath{-}x}{text{Sr}}_{x}){text{Fe}}_{2}{text{As}}_{2}$. Since the Fe-As bond length is a gauge for the magnetic moment, our results show why the SDW is suppressed by P doping, but not by Sr doping. Only the Fe-P interaction increases the width of the iron $3d$ bands, which destabilizes the magnetic SDW ground state. The simultaneous contraction of the Fe-As bonds is rather a consequence of the vanishing magnetism. Ordered structure models of ${text{BaFe}}_{2}{({text{As}}_{1ensuremath{-}x}{text{P}}_{x})}_{2}$ obtained by density-functional theory calculations agree perfectly with the single-crystal x-ray structure determinations. The contraction of the Fe-As bonds saturates at doping levels above $xensuremath{approx}0.3$, which corrects the unreasonable linear decrease in the so-called pnictide height." @default.
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- W2072611013 date "2010-07-12" @default.
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- W2072611013 title "Different response of the crystal structure to isoelectronic doping in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaFe</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:msub><mml:mrow><mml:mtext>As</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mtext>P</mml:mtext><mml:mi>x</mml:mi></mml:…" @default.
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- W2072611013 doi "https://doi.org/10.1103/physrevb.82.014513" @default.
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