Layered pnictide-oxide Na${}_2$Ti${}_2$Pn${}_2$O (Pn=As, Sb): a paradigm for spin density waves

Abstract

From the first-principles calculations, we have studied the electronic and magnetic structures of compound Na${}_2$Ti${}_2$Pn${}_2$O (Pn = As or Sb). We find that in the ground state Na${}_2$Ti${}_2$As${}_2$O is a blocked checkerboard antiferromagnetic semiconductor with a small band gap of about 0.15 eV, in contrast, Na${}_2$Ti${}_2$Sb${}_2$O is a bi-collinear antiferromagnetic semimetal, both with a small moment of about 0.5${\mu }_B$ around each Ti atom. We show that there is a strong Fermi surface nesting in Na${}_2$Ti${}_2$Pn${}_2$O. And we verify that the blocked checkerboard and bi-collinear antiferromagnetic states both are the spin density waves induced by the Fermi surface nesting. A tetramer structural distortion is found in company with the formation of a blocked checkerboard antiferromagnetic order, in good agreement with the experimentally observed commensurate structural distortion but with space group symmetry retained after the anomaly happening. Further analysis and discussion in connection with experimental observations are given as well.

9 pages, 12 figures, and 3 tables

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