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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Journal ArticleDOI
Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge
Saurabh Bajaj,Saurabh Bajaj,Heng Wang,Jeff W. Doak,Chris Wolverton,G. Jeffrey Snyder,G. Jeffrey Snyder +6 more
TL;DR: In this paper, the authors have calculated dopant solubilities of Br and Na in the thermoelectric material PbSe by mapping its solvus boundaries in different regions of the respective ternary phase diagrams using DFT defect energy calculations.
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First-principles investigation of electronic, optical, mechanical and heat transport properties of pentadiamond: A comparison with diamond
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Enhancement of photovoltaic efficiency in CdSe x Te 1-x (where 0 ≦ x ≦ 1): insights from density functional theory
TL;DR: D density functional theory calculations were performed to understand the structural and electronic eects of Se alloying and suggest a reduced transition probability particularly at higher energies, which conrms experimental predictions that Se passivates the non-radiative recombination centres.
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Spin-Layer and Spin-Valley Locking in CVD-Grown AA′- and AB-Stacked Tungsten-Disulfide Bilayers
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TL;DR: Valley-selective optical selection rules and a spin-valley locking in transition-metal dichalcogenide (TMDC) monolayers are at the heart of "valleytronic physics" as discussed by the authors.
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Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics
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