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

Abstract

The electronic and magnetic properties of BaTi${}_2$As${}_2$O 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 $\text{2}\times \text{1}\times \text{1}$ 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 (SDW) transition.

3 page, 3 figures; conference paper submitted to MMM58, and accepted to J. Appl. Phys 2014

References in corpus (3)

• Incommensurate magnetic order in the alpha-Fe(Te,Se) superconductor systems
• Ba1-xNaxTi2Sb2O (0.0 <= x <= 0.33): A Layered Titanium-based Pnictide Oxide Superconductor
• Ternary iron selenide K${}_{0.8}$Fe${}_{1.6}$Se${}_2$ is an antiferromagnetic semiconductor

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• Commensurate lattice distortion in the layered titanium oxypnictides Na${}_2$Ti${}_{2}P{n}_2$O ($Pn=$ As, Sb) determined by X-ray diffraction
• New phase transition in Na${}_2$Ti${}_2$As${}_2$O revealed by Raman scattering
• Site-selective insulating phase in twisted bilayer Hubbard model
• Theory for doping trends in titanium oxypnictide superconductors