Hybrid functional electronic structure of PbPdO$_2$, a small-gap semiconductor

Details Hybrid functional electronic structure of PbPdO$_2$, a small-gap semiconductor Hybrid functional electronic structure of PbPdO$_2$, a small-gap semiconductor

2011-09-20

arxiv.org/abs/1109.4446v2

J. Phys. Condens. Matter 23 (2011) 465501

Physics

Condensed Matter

Materials Science

Scientific paper

10.1088/0953-8984/23/46/465501

PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density functional theory using either the local density or the generalized gradient approximations, displays zero-gap behavior. In light of the potential ease of doping magnetic ions in this structure, it has been suggested that the introduction of spin, in conjunction with zero band gap, can result in unusual magnetic ground states and unusual magnetotransport. It is known that most electronic structure calculations do not properly obtain a band gap even for the simple oxide PdO, and instead obtain a metal or a zero-gap semiconductor. Here we present density functional calculations employing a screened hybrid functional (HSE) which correctly obtain a band gap for the electronic structure of PdO. When employed to calculate the electronic ground state of PbPdO$_2$, a band gap is again obtained, which is consistent both with the experimental data on this compound, as well as a consideration of valence states and of metal-oxygen connectivity in the crystal structure. We also present comparisons of the absolute positions (relative to the vacuum level) of the conduction band minima and the valence band maxima in {\alpha}-PbO, PdO and PbPdO$_2$, which suggest ease of $p$-type doping in PbPdO$_2$ that has been observed even in nominally pure materials.

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