| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1560645 | Computational Materials Science | 2014 | 5 Pages |
•Electronic properties of Li2B4O7 are well described by semi-local mBJ XC potential.•Optical properties of Li2B4O7 are found to be anisotropic.•Electron transitions within a trigonal B-O3 motif determine the threshold OA peak.
Ab-initio calculations based on density functional theory have been employed to study electronic and optical properties of lithium tetraborate (Li2B4O7) detector. Exchange–correlation (XC) effects were simulated by recently developed modified Becke–Johnson (mBJ) potential. It is demonstrated that this, computationally efficient semi-local potential, correctly describes band gap, electron bands and optical properties of the compound. This fact excludes necessity of using hybrid XC potentials in the future theoretical investigations of defects in Li2B4O7. Calculated optical response is found to be anisotropic in near ultraviolet region, with a threshold absorption peak dominated by electron transitions within a trigonal boron-oxygen structure motif.
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