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Stability, geometry, and electronic structure of an alternative material, : A hybrid density functional theory analysis
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10.1063/1.3491179
/content/aip/journal/apl/97/13/10.1063/1.3491179
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/13/10.1063/1.3491179

Figures

Image of FIG. 1.
FIG. 1.

Crystal structures of materials tested for CSS in this study: (a) , (b) , (c) CuAu like, (d) (PNMA), and (e) chalcopyrite. Blue (dark grey), purple (medium grey), and yellow (light grey) spheres denote Cu, Sc, and S atoms respectively.

Image of FIG. 2.
FIG. 2.

HSE06 PEDOS for CSS, calculated using the tetrahedron method. Black (full line), blue (dash), green (dot-dash), and red (dotted) lines denote Total DOS, PEDOS, PEDOS, and PEDOS, respectively.

Image of FIG. 3.
FIG. 3.

(a) HSE06 calculated band structure for CSS. The VBM is set to 0 eV. (b) Calculated optical absorption spectrum of CSS summed over all possible direct valence to conduction band transitions.

Tables

Generic image for table
Table I.

HSE06 calculated lattice parameters and energy difference per formula unit compared to the lowest energy structure for in the CSS, CH, CA, CCS, and PNMA structures. The experimental results from Ref. 4 given in parentheses.

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/content/aip/journal/apl/97/13/10.1063/1.3491179
2010-09-27
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stability, geometry, and electronic structure of an alternative I-III-VI2 material, CuScS2: A hybrid density functional theory analysis
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/13/10.1063/1.3491179
10.1063/1.3491179
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