2013
DOI: 10.1088/0953-8984/25/36/365501
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Layered pnictide-oxide Na2Ti2Pn2O (Pn=As, Sb): a candidate for spin density waves

Abstract: From first-principles calculations, we have studied the electronic and magnetic structures of compound Na2Ti2Pn2O (Pn=As or Sb), whose crystal structure is a bridge between or a combination of those of high-Tc superconducting cuprates and iron pnictides. We find that in the ground state Na2Ti2As2O is a novel blocked checkerboard antiferromagnetic semiconductor with a small band gap of about 0.15 eV. In contrast, Na2Ti2Sb2O is a bi-collinear antiferromagnetic semimetal, with a small moment of about 0.5 μ(B) aro… Show more

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Cited by 26 publications
(46 citation statements)
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“…As in the case with BaTi2Sb2O, at EF, three d orbitals contribute significantly and the topology of FS is highly similar to that in BaTi2Sb2O. These predicted FS of BaTi2Pn2O is highly similar to that theoretically predicted in Na2Ti2Pn2O [25,32,45]. Experimentally, Song et al recently performed angle-resolved photoemission spectroscopy (ARPES) studies on Ba0.95Na0.05Ti2Sb2O single crystals and found the multiband electronic structure having electron and hole pockets, consistent with the theoretical studies [46].…”
Section: Electronic Structure Of Bati2pn2osupporting
confidence: 56%
“…As in the case with BaTi2Sb2O, at EF, three d orbitals contribute significantly and the topology of FS is highly similar to that in BaTi2Sb2O. These predicted FS of BaTi2Pn2O is highly similar to that theoretically predicted in Na2Ti2Pn2O [25,32,45]. Experimentally, Song et al recently performed angle-resolved photoemission spectroscopy (ARPES) studies on Ba0.95Na0.05Ti2Sb2O single crystals and found the multiband electronic structure having electron and hole pockets, consistent with the theoretical studies [46].…”
Section: Electronic Structure Of Bati2pn2osupporting
confidence: 56%
“…(a) A bicolinear type and (b) blocked checkerboard type SDW model [290, 291] (taken from [291]). (c)√2 × √2 × 1 superstructure as a result of CDW transition (taken from [292]).…”
Section: New Superconductorsmentioning
confidence: 99%
“…Reprinted with permission. Copyright 2013 for [291] by IOP Publishing and 2013 for [292] by the American Physical Society.…”
Section: New Superconductorsmentioning
confidence: 99%
“…However, the origin of the density-wave remains controversial. While some calculations attribute the anomalies of their transport properties to a spin-density-wave (SDW) transition [4][5][6], most experiments rather favor a charge-densitywave (CDW) scenario [7,8]. Moreover, nuclear quadruple resonance (NQR) experiments show that the in-plane 4-fold symmetry at the Sb site is broken below the transition temperature in BaTi 2 Sb 2 O [9].…”
mentioning
confidence: 99%