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Bonding, moment formation, and magnetic interactions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi></mml:mrow><mml:mrow><mml:mn>14</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">MnBi</mml:mi></mml:mrow><mml:mrow><mml:mn>11</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="…
``14-1-11'' phase compounds, based on magnetic Mn ions and typified by ${\mathrm{Ca}}_{14}{\mathrm{MnBi}}_{11}$ and ${\mathrm{Ba}}_{14}{\mathrm{MnBi}}_{11},$ show an unusual magnetic behavior, but the large number (104) of atoms in the primitive cell has precluded any previous full electronic structure study. Using an efficient, local-orbital-based method within the local-spin-density approximation to study the …