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Proximity of antiferromagnetism and superconductivity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>LaFeAsO</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>โˆ’</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mtext>F</mml:mtext><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>: Effective Hamiltonian from<i>ab initio</i>studies

Proximity of antiferromagnetism and superconductivity in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>LaFeAsO</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>โˆ’</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mtext>F</mml:mtext><mml:mi>x</mml:mi></mml:msub></mml:mrow></mml:math>: Effective Hamiltonian from<i>ab initio</i>studies

We report density functional theory calculations for the parent compound LaFeAsO of the recently discovered 26 K Fe-based superconductor ${\text{LaFeAsO}}_{1\ensuremath{-}x}{\text{F}}_{x}$. We find that the ground state is an ordered antiferromagnet, with staggered moment of about $2.3\text{ }{\ensuremath{\mu}}_{B}$, on the border with the Mott insulating state. We fit the bands crossing โ€ฆ