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Antiferromagnetic band structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">La</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">CuO</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>:</mml:mo></mml:math> Becke-3–Lee-Yang-Parr calculations
Using the Becke-3--Lee-Yang-Parr (B3LYP) functional, we have performed band-structure calculations on the high-temperature superconductor parent compound, ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}.$ Under the restricted spin formalism $({\ensuremath{\rho}}_{\ensuremath{\uparrow}}={\ensuremath{\rho}}_{\ensuremath{\downarrow}}),$ B3LYP band structure agrees well with the standard local-density approximation (LDA) band structure. It is metallic with a single Cu ${x}^{2}\ensuremath{-}{y}^{2}/\mathrm{O}$ ${p}_{\ensuremath{\sigma}}$ band crossing the Fermi level. …