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Mechanically tunable magnetism on graphene nanoribbon adsorbed SiO2 surface
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10.1063/1.3702877
/content/aip/journal/jap/111/7/10.1063/1.3702877
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3702877
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(a) Optimum structure for the system that an 8-ZGNR adsorbing on the surface of (100) α-quartz SiO2 substrate. The dangling O atoms are denoted by O1, O2, and O3, and two C atom above O2 are denoted by C1 and C2. (b) Isosurface of the total charge density [in unit of 0.17 e/(Å)3] for the whole system. The cyan, white, red and yellow dots are C, H, O, and Si atoms, respectively.

Image of FIG. 2.
FIG. 2.

Energy band structures of (a) spin-unpolarized, (b) the α-spin, β-spin of the 8-ZGNR adsorbed SiO2 system, and (c) isolated (100) α-quartz SiO2 for reference. The Fermi level is set to zero.

Image of FIG. 3.
FIG. 3.

The local density of states (in units of states/atom) of the α-spin (spin-up) and β-spin (spin-down) of the O1, O2, and O3 atoms for the whole system without strain.

Image of FIG. 4.
FIG. 4.

The variation of the energy difference between the unstrained and strained ZGNR/SiO2 system with transverse strain. The insets show the relaxed structures under transverse strain.

Image of FIG. 5.
FIG. 5.

(a) Total magnetic moment of the ZGNR/SiO2 system with transverse compression and stretch strain. (b) Magnetic moments of the O1, O2, and O3 atoms under different strain. The shaded region corresponds to compression of the substrate from equilibrium state.

Image of FIG. 6.
FIG. 6.

Isosurface of the charge density difference [in unit of 0.01 e/(Å)3] between the α-spin and β-spin states for the system under (a) 0, (b) 3.7%, (c) −0.5%, (d) −0.8%, and (e) −1.9% transverse strain. The blue and pink colors represent the charge density of spin-up and spin-down, respectively.

Image of FIG. 7.
FIG. 7.

Energy band structures of the α-spin and β-spin of the ZGNR/SiO2 system under (a) 3.7%, (b) −0.5%, (c) −1.9% transverse strain. The Fermi level is set to zero.

Image of FIG. 8.
FIG. 8.

The LDOS (in units of states/atom) of the α-spin (spin-up) and β-spin (spin-down) of the O2 atom and the sum of C1 and C2 atoms under (a) 0, (b) −0.5% transverse strain.

Image of FIG. 9.
FIG. 9.

Total magnetic moment calculated by the DFT/PBE for the ZGNR/SiO2 system with transverse compression and stretch strain.

Image of FIG. 10.
FIG. 10.

Isosurface of the DFT/PBE calculated charge density difference [in unit of 0.01 e/(Å)3] between the α-spin and β-spin states for the system under (a) 0, (b) 3.7%, (c) −0.5%, (d) −0.8%, and (e) −1.9% transverse strain. The blue and pink colors represent the charge density of spin-up and spin-down, respectively.

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/content/aip/journal/jap/111/7/10.1063/1.3702877
2012-04-11
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mechanically tunable magnetism on graphene nanoribbon adsorbed SiO2 surface
http://aip.metastore.ingenta.com/content/aip/journal/jap/111/7/10.1063/1.3702877
10.1063/1.3702877
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