Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals

Kim, Yoon-Suk; Hummer, Kerstin; Kresse, Georg

doi:10.1103/physrevb.80.035203

Cited by 198 publications

(172 citation statements)

References 46 publications

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“…The success of HSE in predicting band gaps with accuracy comparable to that of schemes based on many body perturbation theory (GW methods) but significantly reduced computational cost is multiply demonstrated in the work of G. Scuseria (see the review in Ref. [134]) as well as in independent studies including a variety of materials and properties [135,136,137,138,85]. In general, hybrid functionals are constructed by using the DFT correlation energy E c and adding an exchange energy E x that consists of 25% Hartree-Fock (HF) exchange and 75% DFT exchange.…”

Section: Electronic Structurementioning

confidence: 99%

“…PAW potentials with non-local projectors for the molybdenum (Mo) 4s, 4p, 4d, 5s as well as sulfur (S) 3s, and 3p valence states were generated to minimize errors arising from the frozen core approximation. The valence electrons were treated by a scalarrelativistic Hamiltonian and spin orbit coupling (SOC) was self-consistently included in all VASP calculations as described elsewhere [85]. VASP uses DFT with a variety of XC functionals ranging from LDA to different types of GGAs, to hybrid functionals, and VdW density functionals.…”

Section: Structural Propertiesmentioning

confidence: 99%

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Vibrational and optical properties of MoS2: From monolayer to bulk

Molina-Sánchez

Hummer

Wirtz

2015

Surface Science Reports

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206

167

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Molybdenum disulfide, MoS 2 , has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the fabrication of single and multi-layers and opens the possibility to generate atomically thin crystals with outstanding properties. In contrast to graphene, it has an optical gap of 1.9 eV. This makes it a prominent candidate for transistor and opto-electronic applications. Single-layer MoS 2 exhibits remarkably different physical properties compared to bulk MoS 2 due to the absence of interlayer hybridization. For instance, while the band gap of bulk and multi-layer MoS 2 is indirect, it becomes direct with decreasing number of layers. In this review, we analyze from a theoretical point of view the electronic, optical, and vibrational properties of single-layer, few-layer and bulk MoS 2 . In particular, we focus on the effects of spinorbit interaction, number of layers, and applied tensile strain on the vibrational and optical properties. We examine the results obtained by different methodologies, mainly ab initio approaches. We also discuss which approximations are suitable for MoS 2 and layered materials. The effect of external strain on the band gap of single-layer MoS 2 and the crossover from indirect to direct band gap is investigated. We analyze the excitonic effects on the absorption spectra. The main features, such as the double peak at the absorption threshold and the high-energy exciton are presented. Furthermore, we report on the phonon dispersion relations of single-layer, few-layer and bulk MoS 2 . Based on the latter, we explain the behavior of the Raman-active A 1g and E 1 2g modes as a function of the number of layers. Finally, we compare theoretical and experimental results of Raman, photoluminescence, and optical-absorption spectroscopy.

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Section: Electronic Structurementioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

Vibrational and optical properties of MoS2: From monolayer to bulk

Molina-Sánchez

Hummer

Wirtz

2015

Surface Science Reports

Self Cite

206

167

View full text Add to dashboard Cite

show abstract

“…The first uses the fact that the on-site Coulomb interaction (which in this case is inserted in the system through a Hubbard parameter) is responsible for the localization of 035213-4 Ti(d) electrons, which in turn leads to a better description of these orbitals. The hybrid approach relies on the fact that through the insertion of part of Hartree-Fock exchange in the exchange-correlation functional, there is a partial cancellation of the self interaction, considered as an intrinsic problem in GGA-based calculations [67]. Those different approaches seem to play a decisive role in the final electronic structure of the systems being studied, as could be seen in the different total magnetizations for these two structures, but qualitatively their description of the position of the defect levels and their character is very similar.…”

Section: B Electronic and Magnetic Propertiesmentioning

confidence: 99%

TinO2n−1Magnéli phases studied using density functional theory

et al. 2014

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Defects in the rutile TiO 2 structures have been extensively studied, but the intrinsic defects of the oxygendeficient Ti n O 2n−1 phases have not been given the same amount of consideration. Those structures, known as Magnéli phases, are characterized by the presence of ordered planes of oxygen vacancies, also known as shear planes, and it has been shown that they form conducting channels inside TiO-based memristor devices. Memristors are excellent candidates for a new generation of memory devices in the electronics industry. In this paper we present density-functional-theory-based electronic structure calculations for Ti n O 2n−1 Magnéli structures using PBESol+U (0 U 5 eV) and Heyd-Scuseria-Ernzerhof functionals, showing that intrinsic defects present in these structures are responsible for the appearance of states inside the band gap, which can act as intrinsic dopants for the enhanced conductivity of TiO 2 memristive devices.

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“…In particular, this topic has recently seen renewed interest motivated by optoelectronics [5][6][7][8][9][10][11] and thermoelectric applications [12,13].…”

Section: Introductionmentioning

confidence: 99%

Precise effective masses from density functional perturbation theory

et al. 2016

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The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k·p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is ther... The knowledge of effective masses is a key ingredient to analyze numerous properties of semiconductors, like carrier mobilities, (magneto)transport properties, or band extrema characteristics yielding carrier densities and density of states. Currently, these masses are usually calculated using finite-difference estimation of density functional theory (DFT) electronic band curvatures. However, finite differences require an additional convergence study and are prone to numerical noise. Moreover, the concept of effective mass breaks down at degenerate band extrema. We assess the former limitation by developing a method that allows to obtain the Hessian of DFT bands directly, using density functional perturbation theory. Then, we solve the latter issue by adapting the concept of "transport equivalent effective mass" to the k ·p framework. The numerical noise inherent to finite-difference methods is thus eliminated, along with the associated convergence study. The resulting method is therefore more general, more robust, and simpler to use, which makes it especially appropriate for high-throughput computing. After validating the developed techniques, we apply them to the study of silicon, graphane, and arsenic. The formalism is implemented into the ABINIT software and supports the norm-conserving pseudopotential approach, the projector augmented-wave method, and the inclusion of spin-orbit coupling. The derived expressions also apply to the ultrasoft pseudopotential method.

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Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals

Cited by 198 publications

References 46 publications

Vibrational and optical properties of MoS2: From monolayer to bulk

Vibrational and optical properties of MoS2: From monolayer to bulk

TinO2n−1Magnéli phases studied using density functional theory

Precise effective masses from density functional perturbation theory

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