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Validation of density-functional versus approaches for oxide ultrathin films
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10.1063/1.3366689
/content/aip/journal/jcp/132/12/10.1063/1.3366689
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3366689

Figures

Image of FIG. 1.
FIG. 1.

LDOS of the bulk wurtzite [(a) and (c)] and of the ZnO/Ag(111) (8X8) monolayer phase [(b) and (d)], using [(a) and (b)] and [(c) and (d)]. Insets in [(a) and (c)] magnify the region around the Fermi level (taken as zero). Energies in eV, LDOS in arbitrary units.

Image of FIG. 2.
FIG. 2.

Simulated [(a) and (b)] and experimental (c) STM images at a bias of for the ZnO/Ag(111) (8X8) monolayer phase. (a) and (b) are obtained using a pure DF approach and a approach with , respectively. Figure 2(c) is reprinted with permission from C. Tusche, H. Meyerheim, and J. Kirschner, Phys. Rev. Lett. 99, 026102 (2007). ©2007 by the American Physical Society.

Image of FIG. 3.
FIG. 3.

LDOS of the phase from calculations using (a), (b), and (c). Energy in eV (with zero the Fermi level), LDOS in arbitrary units.

Image of FIG. 4.
FIG. 4.

Simulated [(a)–(c)] and experimental (d) STM images of the phase at a bias of . (a) is obtained using a pure DF approach, whereas (b) and (c) are obtained using a approach with a value of the parameter on Ti of 3 and 6 eV, respectively. Figure 4(d) is reprinted with permission from F. Sedona, G. Granozzi, G. Barcaro, and A. Fortunelli, Phys. Rev. B. 77, 115417 (2008). ©2008 by the American Physical Society.

Image of FIG. 5.
FIG. 5.

LDOS of the phase using (a) and (b). Energy is in eV (with zero the Fermi level), LDOS in arbitrary units.

Image of FIG. 6.
FIG. 6.

(a) Structure of the phase. O atoms are displayed as big light blue spheres, whereas Ni atoms as small orange spheres; experimental (b) and simulated [(c)–(e)] STM images at a bias of . (c) is obtained using a pure DF approach, while (d) and (e) are obtained using a approach with or 5.3 eV on Ni, respectively. Experimental image from Fig. 4.30(c) of Ref. 77.

Tables

Generic image for table
Table I.

The optimal lattice parameter of NiO monolayer phases (, in Å), the generalized oxide binding energy per NiO unit (, in eV) and the second derivative of the oxide energy with respect to the in-plane lattice parameter at equilibrium (, in ) are reported for three NiO systems: a suspended monolayer (free NiO), a monolayer deposited onto Ag(100), and a monolayer deposited onto Pd(100). FM and AFM magnetic orderings have been considered at two possible values: and .

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/content/aip/journal/jcp/132/12/10.1063/1.3366689
2010-03-29
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Validation of density-functional versus density-functional+U approaches for oxide ultrathin films
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3366689
10.1063/1.3366689
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