Accurate first-principles description of the antiferromagnetic state of La<sub>2</sub>CuO<sub>4</sub>
ORAL
Abstract
We show how an accurate first-principles treatment of the antiferromagnetic (AFM) state of La2CuO4 can be obtained without invoking any free parameters such as the Hubbard U. Both the magnitude and alignment of our theoretically predicted magnetic moment of 0.495 µB on Cu-sites along the (100) direction are in excellent accord with experimental results. The computed values of the AFM band gap (1 eV) and the exchange-coupling (-138 meV) match the corresponding experimental values. The magnetic form factor obtained from neutron scattering experiments is also well described by our calculations. Our study opens a new pathway for first-principles investigations of electronic structures and phase diagrams of cuprates and other complex materials.
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Presenters
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Christopher Lane
- Northeastern Univ
- Physics Dept., Northeastern Univ
- Northeastern University
- Physics, Northeastern University