Feeble metallicity and robust semiconducting regime in structurally sensitive Ba(Pb, Sn)O<sub>3</sub> alloys

نویسندگان

چکیده

Density functional calculations are carried out to study the symmetry and substitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Two end members BaSnO$_3$ BaPbO$_3$, found be insulating metallic, respectively. In latter case, metallicity arises with presence of an electron pocket, formed by Pb-s dominated conduction band edge, a hole pocket O-p valence bands. While carriers highly mobile, localized. Our reveals that can realized metallic cubic BaPbO$_3$ three ways order explore optoelectronic properties. Firstly, lowering lattice monoclinic through rotation tilting PbO$_6$ octahedra. Secondly, hydrostatic pressure, thirdly alloying Sn substitution. The soft phonon modes implies plausibility structural transitions. Furthermore, unlike earlier reports, we find substituted cannot exhibits topological insulator due absence inversion.

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ژورنال

عنوان ژورنال: Applied Physics Letters

سال: 2021

ISSN: ['1520-8842', '0003-6951', '1077-3118']

DOI: https://doi.org/10.1063/5.0061216