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

Abstract

We have used the pseudofunction method to compute self-consistent spin-polarized energy bands for ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$. The ground state is found to be semiconducting and antiferromagnetic (AF) with a moment of 0.35${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$. The net moment resulting from the occupation of 82 itinerant bands is localized on the Cu atoms only. Our results agree with experiments in which ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$ is found to be semiconducting and AF with a moment on the Cu atoms of (0.35\ifmmode\pm\else\textpm\fi{}0.05)${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$ (neutron scattering) or in the range 0.2${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$ to 0.6${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$ (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.