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The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have beeninvestigated using both the first-principles and analytical methods. Thefull-potential linearized augmented plane-wave calculations show that the moststable state is a site-selective antiferromagnetic (AFM) metal with a$\text{2}\times \text{1}\times \text{1}$ magnetic unit cell containing twononmagnetic Ti atoms and two other Ti atoms with antiparallel moments. Furtheranalysis to Fermi surface and spin susceptibility shows that the site-selectiveAFM ground state is driven by the Fermi surface nesting and the Coulombcorrelation. Meanwhile, the charge density distribution remains uniform,suggesting that the phase transition at $200$ K in experiment is aspin-density-wave (SDW) transition.

A site-selective antiferromagnetic ground state in layered pnictide-oxide BaTi2As2O