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Magnetic and optical anomalies in infinite-layer iron oxide and : A density functional theory investigation
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10.1063/1.3238271
/content/aip/journal/jap/106/9/10.1063/1.3238271
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/9/10.1063/1.3238271

Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of in symmetry.

Image of FIG. 2.
FIG. 2.

Crystal structure of in symmetry.

Image of FIG. 3.
FIG. 3.

Total and partial DOS of within -type AFM spin configuration.

Image of FIG. 4.
FIG. 4.

Total and partial DOS of within FM spin configuration.

Image of FIG. 5.
FIG. 5.

Total and partial DOS of within -type AFM spin configuration.

Image of FIG. 6.
FIG. 6.

Total and partial DOS of within FM spin configuration.

Image of FIG. 7.
FIG. 7.

Linear optical responses of . (a) Real part of dielectric function. (b) Imaginary part of dielectric function. (c) Refraction spectrum. (d) Absorption spectrum. (e) EELS.

Image of FIG. 8.
FIG. 8.

Linear optical responses of . (a) Real part of dielectric function. (b) Imaginary part of dielectric function. (c) Refraction spectrum. (d) Absorption spectrum. (e) EELS.

Image of FIG. 9.
FIG. 9.

Linear dielectric function in , , and .

Image of FIG. 10.
FIG. 10.

Band structure of , , and .

Tables

Generic image for table
Table I.

Fully optimized structure parameters for (No.113) with (0.55068) nm and (0.33552) nm. The experimental data (by Tassel et al. in Ref. 4) are shown in parentheses.

Generic image for table
Table II.

Total energy (meV/f.u.) of with different magnetic ordering and corresponding magnetic exchange interaction constant (meV).

Generic image for table
Table III.

Total energy (meV/f.u.) of with different magnetic ordering and corresponding magnetic exchange interaction constant (meV).

Generic image for table
Table IV.

The evolution of band gap, low-frequency dielectric function, magnetic exchange interaction, and anisotropic behavior with different -site ion.

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/content/aip/journal/jap/106/9/10.1063/1.3238271
2009-11-02
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Magnetic and optical anomalies in infinite-layer iron oxide CaFeO2 and BaFeO2: A density functional theory investigation
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/9/10.1063/1.3238271
10.1063/1.3238271
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