2021
DOI: 10.3390/app11052395
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Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

Abstract: Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, density-functional theory (DFT) with the Hubbard U correction (DFT+U) applied to band edge states is a computationally tractable approach to improve the accuracy of band gap predictions beyond that of DFT calculations based on (semi)local functionals. At variance w… Show more

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Cited by 114 publications
(109 citation statements)
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“…Even in the case of diamagnetic d-metal oxides such as Cu 2 O, DFT-GGA may describe the electronic properties rather poorly, resulting in a poor description of other properties such as phonons [17]. These challenges arise from the self-interaction error of DFT-GGA, resulting from the over-delocalization of the electrons in the metal d orbitals, in particular 3d orbitals [9,[18][19][20][21]. As a result, the electronic structure can be even qualitatively wrong.…”
Section: Introductionmentioning
confidence: 99%
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“…Even in the case of diamagnetic d-metal oxides such as Cu 2 O, DFT-GGA may describe the electronic properties rather poorly, resulting in a poor description of other properties such as phonons [17]. These challenges arise from the self-interaction error of DFT-GGA, resulting from the over-delocalization of the electrons in the metal d orbitals, in particular 3d orbitals [9,[18][19][20][21]. As a result, the electronic structure can be even qualitatively wrong.…”
Section: Introductionmentioning
confidence: 99%
“…Hybrid density functionals that incorporate some exact exchange are known to significantly correct the self-interaction error, leading to correct description of the electronic and magnetic structures [15,18,20,21,24,[31][32][33]. In particular, the main improvement of hybrid functionals over GGA functionals is the correct treatment of the valence bands near the Fermi level, leading to correct localization of the electrons [15,21]. The structural and electronic properties are typically described reasonably well, even if the band gap is generally overestimated [34,35].…”
Section: Introductionmentioning
confidence: 99%
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“…The LRA approach has been used successfully for high-performance benchmarking of some wellknown TM systems with greater accuracy that coincides with the available experimental data. 25 In this study, we investigate the stability, electronic and magnetic properties of t-V 2 P 2 sheet based on DFT+U calculations. The t-V 2 P 2 sheet shows excellent vibrational and mechanical stabilities.…”
Section: Introductionmentioning
confidence: 99%