Abstract
The electronic and magnetic properties of BaTi2As2O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is a site-selective antiferromagnetic (AFM) metal with a 2×1×1 magnetic unit cell containing two nonmagnetic Ti atoms and two other Ti atoms with antiparallel moments. Further analysis to Fermi surface and spin susceptibility shows that the site-selective AFM ground state is driven by the Fermi surface nesting and the Coulomb correlation. Meanwhile, the charge density distribution remains uniform, suggesting that the phase transition at 200 K in experiment is a spin-density-wave transition.
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