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Computational Design of Axion Insulators Based on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>5</mml:mn><mml:mi>d</mml:mi></mml:math>Spinel Compounds
Based on density functional calculation using the local density approximation+U method, we predict that osmium compounds such as CaOs(2)O(4) and SrOs(2)O(4) can be stabilized in the geometrically frustrated spinel crystal structure. They show ferromagnetic order in a reasonable range of the on-site Coulomb correlation U and exotic electronic properties, in …