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Structural, electronic, optical, and magneto-optical properties of Bi12MO20 (M = Ti, Ge, Si) sillenite crystals from first principles calculations
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10.1063/1.3652751
/content/aip/journal/jap/110/8/10.1063/1.3652751
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/8/10.1063/1.3652751

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Crystal structure of Bi12MO20 (M = Ti, Ge, Si). Each Bi3+ ion is considered to be surrounded by 7 O’s ions forming a (BiO7)11– distorted polyhedral, while each M4+ ion is coordinated by 4 O’s ions arranged in a (MO4)4– perfect tetrahedron.

Image of FIG. 2.
FIG. 2.

(Color online) The local structure around the Bi ions in the BTO. Left: the structure determined on the basis of reported experimental data (Ref. 30), taken as a starting point in our calculations. Right: the resulting theoretical structure after computational optimization. A very similar situation is found for the BGO and BSO and therefore not shown here.

Image of FIG. 3.
FIG. 3.

Calculated energy band structures in the vicinity of fundamental bandgap of the BTO (left), BGO (middle), and BSO (right) crystals along the high-symmetry directions in the first Brillouin zone. Dot line indicates the Fermi level.

Image of FIG. 4.
FIG. 4.

Calculated total density of states (TDOS) of the BTO (top), BGO (middle), and BSO (bottom). Numbers 1-8 denote blocks of electronic states whose orbital character is described in the text. Dot line indicates the Fermi level.

Image of FIG. 5.
FIG. 5.

Calculated partial density of states (PDOS) of the BMO’s in the energy interval which comprises blocks of states 5-7 defined in Fig. 4.

Image of FIG. 6.
FIG. 6.

Imaginary part of dielectric function of the BTO (top), BGO (middle), and BSO (bottom) crystals directly proportional to their optical absorption spectra as a function of incident radiation energy. The ɛ 2 is interpreted in terms of electronic transitions between the groups of bands defined in Fig. 4.

Image of FIG. 7.
FIG. 7.

The calculated reflectivity spectra of three sillenites. The experimental data (a) and (c) were taken from Ref. 14 and (b) from Ref. 16.

Image of FIG. 8.
FIG. 8.

Calculated optical rotatory power θ F of three sillenites in a visible range. The magnitude of θ F is a measure of optical activity: greater θ F means larger activity and vice versa. The experimental data were taken from Ref. 7.

Image of FIG. 9.
FIG. 9.

Calculated optical rotatory powers and Faraday ellipticities of three sillenites in ultraviolet range.

Image of FIG. 10.
FIG. 10.

Real and imaginary part of diagonal component of the BTO’s dielectric tensor (top), real part of the off-diagonal component of the BTO’s dielectric tensor (middle), and optical rotatory power spectrum of the BTO (bottom), all in the range of 2–10 eV.

Tables

Generic image for table
Table I.

Calculated equilibrium lattice constants and interatomic distances (in Å) in the BTO, BGO, and BSO compared to experimental data.

Generic image for table
Table II.

Calculated equilibrium interatomic angles (°) within the Bi polyhedron in the BTO, BGO, and BSO crystals compared to experimental data.

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/content/aip/journal/jap/110/8/10.1063/1.3652751
2011-10-20
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural, electronic, optical, and magneto-optical properties of Bi12MO20 (M = Ti, Ge, Si) sillenite crystals from first principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/8/10.1063/1.3652751
10.1063/1.3652751
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