2010
DOI: 10.1103/physrevb.82.205212
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Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors

Abstract: The band structures and effective masses of III-V semiconductors ͑InP, InAs, InSb, GaAs, and GaSb͒ are calculated using the GW method, the Heyd, Scuseria, and Ernzerhof hybrid functional, and modified Becke-Johnson combined with the local-density approximation ͑MBJLDA͒-a local potential optimized for the description of the fundamental band gaps ͓F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 ͑2009͔͒. We find that MBJLDA yields an excellent description of the band gaps at high-symmetry points, on par with t… Show more

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Cited by 321 publications
(240 citation statements)
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References 63 publications
(66 reference statements)
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“…40, also give good agreement with experimental values. HSE06 uses GGA, but corrects a short-range exchange part with the Hartree-Fock exchange term.…”
Section: B Band Property Of Zb-type Semiconductorssupporting
confidence: 84%
See 1 more Smart Citation
“…40, also give good agreement with experimental values. HSE06 uses GGA, but corrects a short-range exchange part with the Hartree-Fock exchange term.…”
Section: B Band Property Of Zb-type Semiconductorssupporting
confidence: 84%
“…These values can be compared with those calculated in the hybrid functional HSE06 [40][41][42] Table III. These data are mostly estimated by optical experiments, where we need to remove excitonic effects theoretically from the raw experimental data based on some simple assumptions.…”
Section: B Band Property Of Zb-type Semiconductorsmentioning
confidence: 99%
“…45 This functional gives greatly improved band gaps for simple insulators and semiconductors when compared to conventional semilocal density functionals. [45][46][47][48][49] The TB-mBJ functional gives good agreement with experimental band gaps for simple oxides, including ferroelectric transition metal oxides such as Bi 4 Ti 3 O 12 , 50 but does not correctly treat correlated oxides, such as antiferromagnetic Mott insulators. 48,49 Doping was treated keeping the crystal structure fixed and employing the virtual crystal approximation (VCA), which is an average potential approximation.…”
mentioning
confidence: 93%
“…The MBJLDA approach was developed by F. Tran and P. Blaha [127] and implemented in VASP [128]. The MBJ potential is a local approximation to an atomic exact exchange potential plus a screening term (screening parameter c) and is given by…”
Section: Electronic Structurementioning
confidence: 99%