2013/02/07 by Leslie M. Schoop, Lukas Müchler, Claudia Felser +1 · 55 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Charge (physics) #Chemical physics #Chemistry #Computational chemistry #Condensed matter physics #Crystal structure #Crystallography #Doping #Electronic and Structural Properties of Oxides #Electronic structure #Inorganic Chemistry and Materials #Iron-based superconductors research #Lone pair #Molecule #Perovskite (structure) #Phase (matter) #Phase diagram #Physics #Quantum mechanics #Superconductivity #Tetragonal crystal system #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.1021/ic400381g
published in Inorganic Chemistry 52(9), 5479-5483 (American Chemical Society) · 5 pages, 5 figures
arxiv created 2013/02/07 · openalex publication_date 2013/04/12 · arxiv updated 2013/05/02 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 BaBiO3, effectively becoming A2Tl(+)Tl(3+)X6. We find that upon hole doping of RbTlCl3, structures without Tl(+) and Tl(3+) 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.