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Using the Becke-3-LYP functional, we have performed band structurecalculations on the high temperature superconductor parent compound, La2CuO4.Under the restricted spin formalism (rho(alpha) equal to rho(beta)), theR-B3LYP band structure agrees well with the standard LDA band structure. It ismetallic with a single Cu x2-y2/O p(sigma) band crossing the Fermi level. Underthe unrestricted spin formalism (rho(alpha) not equal to rho(beta)), the UB3LYPband structure has a spin polarized antiferromagnetic solution with a band gapof 2.0 eV, agreeing well with experiment. This state is 1.0 eV (per formulaunit) lower than that calculated from the R-B3LYP. The apparent high energy ofthe spin restricted state is attributed to an overestimate of on-site Coulombrepulsion which is corrected in the unrestricted spin calculations. Thestabilization of the total energy with spin polarization arises primarily fromthe stabilization of the x2-y2 band, such that the character of the eigenstatesat the top of the valence band in the antiferromagnetic state becomes a strongmixture of Cu x2-y2/O p(sigma) and Cu z2/O' p(z). Since the Hohenberg-Kohntheorem requires the spin restricted and spin unrestricted calculations giveexactly the same ground state energy and total density for the exactfunctionals, this large disparity in energy reflects the inadequacy of currentfunctionals for describing the cuprates. This calls into question the use ofband structures based on current restricted spin density functionals (includingLDA) as a basis for single band theories of superconductivity in thesematerials.

physical review. b, condensed matter

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

Antiferromagnetic band structure ofLa2CuO4: Becke-3–Lee-Yang-Parr calculations