Journal ArticleDOI
Linear optical properties in the projector-augmented wave methodology
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In this paper, the authors derived closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology, resulting in dielectric properties that are largely independent of the applied potentials.Abstract:
In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous applications, the longitudinal expression is utilized, resulting in dielectric properties that are largely independent of the applied potentials. The improved accuracy of the present approach is demonstrated by comparing the longitudinal and transversal expressions of the polarizability matrix for a number of cubic semiconductors and one insulator, i.e., Si, SiC, AlP, GaAs, and diamond (C), respectively. The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems. Furthermore, density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states.read more
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Electronic band structures and excitonic properties of delafossites: A GW-BSE study
TL;DR: In this paper, the authors reported the band structures and excitonic properties of delafossites CuMO2 (M=Al, Ga, In, Sc, Y, Cr) calculated using the state-of-the-art GW-BSE approach.
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Quasiparticle Band Structure and Optical Properties of the Janus Monolayer and Bilayer SnSSe
TL;DR: In this article, the quasiparticle (QP) band structures and their properties were investigated in two-dimensional (2D) Janus materials with large exciton binding energies.
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Molecular doping of blue phosphorene: a first-principles investigation
TL;DR: The optical absorption of blue phosphorene can be considerably enhanced in a broad spectral range through the adsorption of CCO, F4-TCNQ, and F6-TNAP molecules, suggesting potential of the doped materials in the field of renewable energy.
Journal ArticleDOI
Modulation of electronic and transport properties of bilayer heterostructures: InSe /MoS 2 and InSe /h -BN as the prototype
TL;DR: In this article, a van der Waals heterostructure (vdW-HS) of monolayer InSe with single-layer $h$-BN was constructed and shown to be thermodynamically and mechanically more robust than individual monolayers.
Journal ArticleDOI
Growth, nanostructure, and optical properties of epitaxial VNx/MgO(001) (0.80 ≤ x ≤ 1.00) layers deposited by reactive magnetron sputtering
Antonio B. Mei,Mohit Tuteja,Davide Sangiovanni,Richard T. Haasch,Angus Rockett,Lars Hultman,Ivan Petrov,Ivan Petrov,Joseph E Greene,Joseph E Greene +9 more
TL;DR: In this paper, a combination of lattice-resolution cross-sectional electron microscopy with X-ray diffraction ω − 2θ, φ-scans, pole figures, and high resolution reciprocal space maps is shown that VNx layers are epitaxial single crystals which grow cube-on-cube with respect to their substrates.
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