Lone pair effect, structural distortions, and potential for superconductivity in Tl perovskites

Schoop LM, Muechler L, Felser C, Cava RJ (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Inorganic Chemistry American Chemical Society

Book Volume: 52

Pages Range: 5479-5483

Journal Issue: 9

DOI: 10.1021/ic400381g

Abstract

Drawing the analogy to BaBiO3, we investigate via ab initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb and Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. On the basis of chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, similar to the case of BaBiO 3, effectively becoming A2Tl+Tl 3+X6. We find that upon hole doping of RbTlCl3, structures without Tl+ and Tl3+ charge disproportionation become more stable, although the ideal cubic perovskite, often viewed as the best host for superconductivity, should not be the most stable phase in the system. The known superconductor (Sr,K)BiO3 and hole doped RbTlCl3, predicted to be most stable in the same tetragonal structure, display highly analogous calculated electronic band structures. © 2013 American Chemical Society.

Involved external institutions

Princeton University US United States (USA) (US) Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS) / Max Planck Institute for Chemical Physics of Solids DE Germany (DE)

How to cite

APA:

Schoop, L.M., Muechler, L., Felser, C., & Cava, R.J. (2013). Lone pair effect, structural distortions, and potential for superconductivity in Tl perovskites. Inorganic Chemistry, 52(9), 5479-5483. https://doi.org/10.1021/ic400381g

MLA:

Schoop, Leslie M., et al. "Lone pair effect, structural distortions, and potential for superconductivity in Tl perovskites." Inorganic Chemistry 52.9 (2013): 5479-5483.

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