Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective
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-Download Item:
PhysRevB.87.245118.pdf (Published (publisher's copy)) 659.4Kb
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
Sponsor
Grant Number
Science Foundation Ireland (SFI)
G20267
European Union (EU)
E12411
Science Foundation Ireland (SFI)
07/IN.1/I945
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHED
Author: SANVITO, STEFANO
Type of material:
Journal ArticleCollections:
Series/Report no:
Physics Review B87
24
Availability:
Full text availableKeywords:
Co-doped ZnOSubject (TCD):
Nanoscience & MaterialsDOI:
http://dx.doi.org/10.1103/PhysRevB.87.245118Licences: