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Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation
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10.1063/1.4798706
/content/aip/journal/jcp/138/13/10.1063/1.4798706
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798706

Figures

Image of FIG. 1.
FIG. 1.

The band gaps of selected semiconductors and insulators from PBE, perturbative mBJ (mBJ@PBE), and self-consistent mBJ (mBJ(sc)) are plotted against experimental values using the data in Table I .

Image of FIG. 2.
FIG. 2.

Upper panel: The band gap of Cu2O from perturbative and self-consistent TB-mBJ potential as a function of c. Lower panel: The density of states of Cu2O from PBE and mBJ@PBE with c = 3.0, in comparison to the experimental photo-emission and inverse photo-emission spectroscopic data extracted from Ref. 41 .

Image of FIG. 3.
FIG. 3.

Density of states of Cu2O (upper) and La2O3 (lower) as obtained from different approaches. The experimental photo-emission and inverse photo-emission spectroscopic data extracted from Ref. 41 for Cu2O and Ref. 48 for La2O3 are shown for comparison, and they are aligned with theoretical DOS in terms of the valence band upper edge. For La2O3, the DOS from GW 0 based on LDA+U with U=5.4 eV 49 is also plotted.

Tables

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Table I.

Band gaps (in units of eV) of selected insulators and semiconductors from PBE, perturbative TB-mBJ(mBJ@PBE and mBJ@PBE+U) and self-consistent TB-mBJ (mBJ(sc)) approaches compared to experiment. Experimental lattice structures are used in all calculations, and systems with wurzite structures are indicated by “w” in the parenthesis.

Generic image for table
Table II.

Band gaps (in units of eV) of transition metal dichalcogenides from different theoretical approaches are compared to experiment. Experimental lattice constants as used in Refs. 39,40 are used for all theoretical calculations.

Generic image for table
Table III.

The binding energy of semicore d-states (in units of eV) of the III-V and IIB-VI semiconductors considered in this work from different theoretical approaches are compared to experiment.

Generic image for table
Table IV.

The band gaps of TiO2 in the rutile (r), anatase (a), and brookite (b) polymorphic structures and several Ti(IV)-containing oxides calculated by PBE and mBJ@PBE compared to experiment. Most of the experimental data cited here are extracted from optical absorption spectroscopic data (i.e., the so-called optical gap). For TiO2(r), the fundamental band gap from direct and inverse photoemissioin spectroscopy (PES/IPS) is also available and is given in the parenthesis.

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/content/aip/journal/jcp/138/13/10.1063/1.4798706
2013-04-04
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Band gaps from the Tran-Blaha modified Becke-Johnson approach: A systematic investigation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798706
10.1063/1.4798706
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