Self-consistent antiferromagnetic ground state for La₂CuO₄ via energy-band theory

We have used the pseudofunction method to compute self-consistent spin-polarized energy bands for La₂CuO₄. The ground state is found to be semiconducting and antiferromagnetic (AF) with a moment of 0.35μ_B. The net moment resulting from the occupation of 82 itinerant bands is localized on the Cu atoms only. Our results agree with experiments in which La₂CuO₄ is found to be semiconducting and AF with a moment on the Cu atoms of (0.35±0.05)μ_B (neutron scattering) or in the range 0.2μ_B to 0.6μ_B (muon-spin resonance). Sr is found to produce holes on the out of plane O contrary to the assumption used in many strong-correlation theories of superconductivity.