dc.contributor.author | SANVITO, STEFANO | en |
dc.date.accessioned | 2014-01-28T15:20:29Z | |
dc.date.available | 2014-01-28T15:20:29Z | |
dc.date.issued | 2013 | en |
dc.date.submitted | 2013 | en |
dc.identifier.citation | I. Abdolhosseini Sarsari, C. D. Pemmaraju, Hadi Salamati and S. Sanvito, Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective, Physics Review B, 87, 24, 2013, 245118- | en |
dc.identifier.other | Y | en |
dc.description | PUBLISHED | en |
dc.description.abstract | In transition-metal-doped ZnO the energy position of the dopant 3
d
states relative to the host conduction
and valence bands determines the possibility of long-range ferromagnetism. Density functional theory (DFT)
can estimate the energy position of the Co-3
d
states in ZnO:Co but this depends substantially upon the choice
of exchange-correlation functional. In this paper we investigate many-body
GW
corrections built on top of
DFT
+
U
and hybrid-DFT ground states to provide a theoretical benchmark for the quasiparticle energies in
wurtzite ZnO:Co. Both single shot
G
0
W
0
as well as partially self-consistent
GW
0
, wherein the wave functions
are held fixed at the DFT level but the eigenvalues in
G
are iterated, are considered. The predicted energy
position of the minority spin Co-
t
2
states is 3.0?3.6 eV above the ZnO conduction band minimum, which is
closer to hybrid-DFT-based estimates. Such an electronic structure does not support carrier-mediated long-range
ferromagnetism at achievable
n
-doping conditions | en |
dc.description.sponsorship | This work is funded by the Science Foundation of Ire-
land (07/IN.1/I945), by the EU-FP7 (iFOX project), and by
Isfahan University of technology. Computational resources
havebeenprovidedbytheTrinityCenterforHighPerformance
Computing | en |
dc.format.extent | 245118 | en |
dc.language.iso | en | en |
dc.relation.ispartofseries | Physics Review B | en |
dc.relation.ispartofseries | 87 | en |
dc.relation.ispartofseries | 24 | en |
dc.rights | Y | en |
dc.subject | Co-doped ZnO | en |
dc.title | Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective | en |
dc.type | Journal Article | en |
dc.type.supercollection | scholarly_publications | en |
dc.type.supercollection | refereed_publications | en |
dc.identifier.peoplefinderurl | http://people.tcd.ie/sanvitos | en |
dc.identifier.rssinternalid | 89874 | en |
dc.identifier.doi | http://dx.doi.org/10.1103/PhysRevB.87.245118 | en |
dc.relation.ecprojectid | info:eu-repo/grantAgreement/EC/FP7/E12411 | |
dc.subject.TCDTheme | Nanoscience & Materials | en |
dc.identifier.rssuri | http://prb.aps.org/abstract/PRB/v87/i24/e245118 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | G20267 | en |
dc.contributor.sponsor | European Union (EU) | en |
dc.contributor.sponsorGrantNumber | E12411 | en |
dc.contributor.sponsor | Science Foundation Ireland (SFI) | en |
dc.contributor.sponsorGrantNumber | 07/IN.1/I945 | en |
dc.identifier.uri | http://hdl.handle.net/2262/67931 | |