Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

Patra, Abhilash; Jana, Subrata; Myneni, Hemanadhan; Samal, Prasanjit

doi:10.1039/c9cp03356d

Cited by 23 publications

(24 citation statements)

References 101 publications

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“… a The band gaps for HSE are from ref ( 26 ), and the values for GW 0 and GW are from ref ( 84 ). The values of the semilocal methods which agree the best with GW 0 / GW values are in bold.…”

Section: Resultsmentioning

confidence: 99%

“…To apply graphene-based systems in optoelectronic devices, the band structure needs to be engineered to get semiconducting band gaps. The isovalent atom doping in graphene opens the band gap at the high-symmetry K point ,, due to symmetry breaking in the graphene lattice. In this regard, the doping of graphene with Si and Ge opens the band gap, and the values depend on the doping percentage.…”

Section: Resultsmentioning

confidence: 99%

“…In this regard, the doping of graphene with Si and Ge opens the band gap, and the values depend on the doping percentage. As in refs , , , we consider 50, 25, 12.5, and 8.33% Si/Ge-doping of graphene. It has to be noted that in ref , we showed that except for the 50% doping case, the Ge-doped graphene structures are dynamically unstable.…”

Section: Resultsmentioning

confidence: 99%

“…The improvement of meta-GGAs over GGAs in calculating band gaps has been shown recently (see, e.g., refs − ). XC semilocal methods that consist of only a potential (i.e., no energy functional can be associated) have been proposed in refs − and can be very successful in calculating the band gap of solids. − Besides these semilocal methods, hybrid approaches that use a fraction of the exact Hartree–Fock exchange in combination with a semilocal XC functional are comparatively efficient for band gaps; − however, the downside of the hybrid methods is that the accuracy in the band gap comes with a much higher computational cost. Similarly, calculating quasi-particle band gaps using the GW method is computationally extremely demanding.…”

Section: Introductionmentioning

confidence: 99%

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Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

et al. 2021

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The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional theory methods. In the search for the most useful method in predicting the band gap of 2D materials, we assess the accuracy of recently developed semilocal exchange–correlation (XC) energy functionals and potentials. Though the explicit forms of exchange–correlation (XC) potentials are very effective against XC energy functionals for the band gap of bulk solids, their performance needs to be investigated for 2D materials. In particular, the LMBJ [ 32097004 J. Chem. Theory Comput. 2020 16 2654 ] and GLLB-SC [ 115106 Phys. Rev. B 2010 82 ] potentials are considered for their dominance in bulk band gap calculation. The performance of recently developed meta generalized gradient approximations, like TASK [ 033082 Phys. Rev. Res. 2019 1 ] and MGGAC [ 155140 Phys. Rev. B 2019 100 ], is also assessed. We find that the LMBJ potential constructed for 2D materials is not as successful as its parent functional, i.e., MBJ [ 226401 19658882 Phys. Rev. Lett. 2009 102 ] in bulk solids. Due to a contribution from the derivative discontinuity, the band gaps obtained with GLLB-SC are in a certain number of cases, albeit not systematically, larger than those obtained with other methods, which leads to better agreement with the quasi-particle band gap obtained from the GW method. The band gaps obtained with TASK and MGGAC can also be quite accurate.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

et al. 2021

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“…Such works on 2D systems related to the assessment of xc functionals for band gaps can be found in Refs. [18,[31][32][33][34][35][36][37][38][39][40][41][42]. We note that an important difference between bulk solids and 2D systems concerns the magnitude of the excitonic effect (present in optical measurements), which is an effect beyond the Kohn-Sham (KS) and GW methods.…”

Section: Introductionmentioning

confidence: 95%

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Tran,

Doumont,

Kalantari

et al. 2021

Preprint

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The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized gradient approximations (GGA), like HLE16, or meta-GGAs, like (m)TASK, have proven to be also quite accurate for the band gap. Here, the focus is on 2D materials and the goal is to provide a broad overview of the performance of DFT functionals by considering a large test set of 298 layered systems. The present work is an extension of our recent studies [Rauch et al., Phys. Rev. B 101, 245163 (2020) and Patra et al., J. Phys. Chem. C 125, xxxxx (2021)]. Due to the lack of experimental results for the band gap of 2D systems, G0W0 results were taken as reference. It is shown that the GLLB-SC potential and mTASK functional provide the band gaps that are the closest to G0W0. Following closely, the local MBJ potential has a pretty good accuracy that is similar to the accuracy of the more expensive hybrid functional HSE06.

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Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis

et al. 2020

J Mol Model

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Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

Abstract: Improved band gap of n-type semiconductor ZrS2 within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

Cited by 23 publications

References 101 publications

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals

Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis

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