Antiferromagnetic ground state of La2CuO4: A parameter-free ab initio description

[摘要] We show how an accurate first-principles treatment of the antiferromagnetic ground state of La2CuO4 can be obtained without invoking any free parameters such as the Hubbard U. The magnitude and orientation of our theoretically predicted magnetic moment of 0.495 mu(B) on Cu sites along the (100) direction are in excellent accord with experimental results. The computed values of the band gap (1.00 eV) and the exchange coupling (-138 meV) match the corresponding experimental values. We identify interesting band splittings below the Fermi energy, including an appreciable Hund's splitting of 1.25 eV. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study thus opens up a pathway for first-principles investigations of electronic and atomic structures and phase diagrams of cuprates and other complex materials.

[关键词] MAGNETIC FORM-FACTOR;ELECTRONIC-STRUCTURE;OXIDE SUPERCONDUCTORS;TRANSITION-METALS;BAND-GAPS;SYSTEMS;FUNCTIONALS;SCATTERING;NEUTRONS;DYNAMICS