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 the hybrid functional and GW. However, the effective masses are generally overestimated by 20-30 % using the MB-JLDA local multiplicative potential. We believe this to be related to incorrect nearest-neighbor hopping elements, which are little affected by the choice of the local potential. Despite these shortcomings, the MBJLDA method might be a suitable approach for predicting or interpolating the full band dispersion, if only limited experimental data are available. Furthermore, the method is applicable to systems containing several thousand atoms where accurate quasiparticle methods are not applicable.

Accurate energy bands calculated by the hybrid quasiparticle self-consistent GW method implemented in the ecalj package

“…40, also give good agreement with experimental values. HSE06 uses GGA, but corrects a short-range exchange part with the Hartree-Fock exchange term.…”

“…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.…”

Transparent conducting properties of SrSnO3 and ZnSnO3

“…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.…”

Vibrational and optical properties of MoS2: From monolayer to bulk

“…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…”