Research Article
Ab Initio Study of Optoelectronic and Magnetic Properties of Ternary Chromium Chalcogenides
Table 2
Comparison of DFT + U bandgaps with experimental results.
| | Crystal | Calculated gap (eV) | Experimental gap (eV) |
| | PCrSe3 | 0 | — | | SbCrS3 | 0.98 | — | | SbCrSe3 | 0.63 | 0.6–0.7 [18] | | LaCrS3 | 0.20 | — | | LaCrSe3 | 0.07 | — | | CeCrS3 | 0 | — | | CeCrSe3 | 0 | — | | GaCrSe3 | 1.29 | — | | SiCrTe3 | 0.40 | 0.4 [21] |
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