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Electronic instability in inverse-structure

Physical Review B - Condensed Matter and Materials Physics, ISSN: 1550-235X, Vol: 58, Issue: 8, Page: 4335-4340
1998
  • 45
    Citations
  • 0
    Usage
  • 4
    Captures
  • 0
    Mentions
  • 0
    Social Media
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Metrics Details

  • Citations
    45
    • Citation Indexes
      45
  • Captures
    4

Article Description

The layered pnictide titanates (Formula presented), (Formula presented) and As, display anomalies in the susceptibility and resistivity that have not yet been associated with either magnetic ordering or with structural distortion. Based on local spin-density approximation calculations on the (Formula presented) member, we find that the nominal ionic picture (Formula presented) is reasonably well respected. However, the most likely explanation for the anomaly is not a magnetic transition associated with a local moment on the (nominally) (Formula presented) ion. Strong mixing of the Ti (Formula presented) states with Sb (Formula presented) and O (Formula presented) states, as well as direct (Formula presented) overlap, leads to metallic character that delocalizes the Ti (Formula presented) states. A square “box” Fermi surface that is nearly dispersionless perpendicular to the (Formula presented) layers leads to strong nesting that points to a charge- or spin-density wave instability. We do not obtain any ordered magnetic solutions (having tried ferromagnetic and two types of antiferromagnetic states), which is nominally consistent with a lack of observed magnetic order. © 1998 The American Physical Society.

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