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Density-functional calculations of the electronic structures and magnetism of the pnictide superconductors<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaFeAs</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>BaFeSb</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
We investigate the structural, electronic, and magnetic properties of the hypothetical compound BaFePn2 (Pn = As and Sb), which is isostructural to the parent compound of the high temperature superconductor LaFeAsO1-xFx. Using density functional theory, we show that the Fermi surface, electronic structure and the spin density wave instability of …