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Charge density distribution of transparent -type semiconductor (LaO)CuS
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Image of FIG. 1.
FIG. 1.

Schematic diagram of the crystal structure of (LaO)CuS. The drawing in the range of unit cell (a) and the view from axis (b).

Image of FIG. 2.
FIG. 2.

SR powder diffraction pattern of (LaO)CuS. The dots denote experimental results and the solid line denotes fitted pattern by the Rietveld method. The incident wavelength of x ray is . The reliability factors are 4.73% in and 1.35% in . The deviation between the observed intensity and the calculation is shown at the bottom of the figure with the bars which indicate peak position inherent to (LaO)CuS.

Image of FIG. 3.
FIG. 3.

(Color) Charge density distributions of (LaO)CuS derived by MEM/Rietveld analysis. The left side figure is the three dimensional (3D) view of charge density distribution. The contour lines, which are drawn from 0.4 up to every step, are superimposed on the cross-sectional view. Black color is the high-density region larger than . The right side figure is the schematic structure. Blue and red balls in each layer are La and S atoms, respectively.


Generic image for table
Table I.

Structural parameters of (LaO)CuS, where the space group (tetragonal system) was assumed. Off-diagonal elements of thermal parameter: . Lattice constants: and .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Charge density distribution of transparent p-type semiconductor (LaO)CuS