First principles calculations of bulk and surfaces, including magnetism and chemical bonding. Methods of use are based on full-potential implementations of density functional theory, dynamical mean-field theory, and self-interaction correction. Calculations of finite temperature magnetism including Monte Carlo simulations and atomistic spin-dynamics simulations. Lattice dynamics and finite temperature effects of phase stability.
- Sato et al., First-principles theory of dilute magnetic semiconductors Rev. Mod. Phys. 82, 1633 (2010).
- Bergman et al., Magnon softening in a ferromagnetic monolayer: A first-principles spin dynamics study Phys. Rev. B 81, 144416 (2010).
- Sanyal et al., Forcing Ferromagnetic Coupling Between Rare-Earth-Metal and 3d Ferromagnetic Films Phys. Rev. Lett. 104, 156402 (2010).
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