Exotic phase transition and superconductivity in layered titanium-oxypnictides implied by a computational phonon analysis

Kousuke Nakano; Kenta Hongo; Ryo Maezono

doi:10.1021/acs.inorgchem.7b01709

paper

Exotic phase transition and superconductivity in layered titanium-oxypnictides implied by a computational phonon analysis

arXiv:1702.00643 · doi:10.1021/acs.inorgchem.7b01709

Abstract

We applied $ab$ $ini t i o$ phonon analysis to layered titanium-oxypnictides, Na $_{2}$ Ti $_{2} P n_{2}$ O ( $P n$ = As, Sb), and found a clear contrast between the cases with lighter/heavier pnictogen in comparisons with experiments. The result completely explains the experimental structure, $C$ 2/ $m$ for $P n$ = As, within the conventional electron-phonon framework, while there arise discrepancies when the pnictogen gets heavier, being in the same trend for the BaTi $_{2} P n_{2}$ O ( $P n$ = As, Sb, Bi) case. The fact implies a systematic dependence on pnictogen to tune the mechanism of the phase transition and superconductivity from conventional to exotic.

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