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Electronic structure, linear, and nonlinear optical responses in magnetoelectric multiferroic material
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10.1063/1.3146796
/content/aip/journal/jcp/130/21/10.1063/1.3146796
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/21/10.1063/1.3146796

Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of .

Image of FIG. 2.
FIG. 2.

ELF in .

Image of FIG. 3.
FIG. 3.

Band structure in with different Hubbard .

Image of FIG. 4.
FIG. 4.

Band structure in with AFM ordering and FM (up spin and down spin) orderings, respectively.

Image of FIG. 5.
FIG. 5.

Total and partial (Fe ion) DOS of with AFM ordering and FM ordering, respectively.

Image of FIG. 6.
FIG. 6.

Real and imaginary parts of the averaged dielectric function . Ab initio results with (red solid line) in good agreement with experimental data (Ref. 20) (blue round dot).

Image of FIG. 7.
FIG. 7.

Real part of and of the AFM (blue solid line) and FM (red dashed line) .

Image of FIG. 8.
FIG. 8.

Absolute value of the imaginary part of as well as (black solid line) and (red dotted line) in .

Image of FIG. 9.
FIG. 9.

(a) Temperature dependence of spin-pair correlation function under different magnetic fields. Inset shows specific heat peaked at . (b) Magnetic field dependence of spin-pair correlation function . Here we use the normalized magnetic field .

Tables

Generic image for table
Table I.

Calculated structure parameters for with and . The experimental data (Ref. 9) are shown in parentheses with and .

Generic image for table
Table II.

Low frequency dielectric constant , SHG susceptibilities , and corresponding OME effects in .

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/content/aip/journal/jcp/130/21/10.1063/1.3146796
2009-06-05
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic structure, linear, and nonlinear optical responses in magnetoelectric multiferroic material BiFeO3
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/21/10.1063/1.3146796
10.1063/1.3146796
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