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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Kurzman, Joshua A. Miao, Mao-Sheng Seshadri, Ram |
| Description | Country affiliation: United States Author Affiliation: Kurzman JA ( Department of Chemistry and Biochemistry, Materials Department and Materials Research Laboratory, University of California, Santa Barbara, CA 93106, USA. jkurzman@chem.ucsb.edu) |
| Abstract | PbPdO2, a ternary compound containing the lone pair active ion Pb²â º and the square planar d8Pd²â º 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 approximation, 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 which correctly obtain a band gap for the electronic structure of PdO. When employed to calculate the electronic ground state of PbPdO2, a band gap is again obtained, which is consistent with both 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 -PbO, PdO and PbPdO2, which suggest ease of p-type doping in PbPdO2, that has been observed even in nominally pure materials. |
| ISSN | 09538984 |
| e-ISSN | 1361648X |
| Journal | Journal of Physics: Condensed Matter |
| Issue Number | 46 |
| Volume Number | 23 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2011-11-23 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | Open |
| Subject Keyword | Discipline Condensed Matter Physics |
| Content Type | Text |
| Resource Type | Article |
| Subject | Condensed Matter Physics Materials Science |
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