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Infinite-layer<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">La</mml:mi><mml:mi mathvariant="normal">Ni</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mi mathvariant="normal">Ni</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:math>is not<mml:math …
The Ni ion in $\mathrm{La}\mathrm{Ni}{\mathrm{O}}_{2}$ has the same formal ionic configuration $3{d}^{9}$ as does Cu in isostructural $\mathrm{Ca}\mathrm{Cu}{\mathrm{O}}_{2}$, but it is reported to be nonmagnetic and probably metallic whereas $\mathrm{Ca}\mathrm{Cu}{\mathrm{O}}_{2}$ is a magnetic insulator. From ab initio calculations we trace its individualistic behavior to (1) reduced $3d--2p$ mixing due to …