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• W4321445909 abstract "The theoretical scattering cross section of electron energy loss spectroscopy (EELS) is essentially given by $ensuremath{-}text{Im}phantom{rule{0.16em}{0ex}}{ensuremath{varepsilon}}^{ensuremath{-}1}(mathbf{k},ensuremath{omega})$ with the energy loss $ensuremath{hbar}ensuremath{omega}$ and the momentum transfer $ensuremath{hbar}mathbf{k}$. The macroscopic dielectric function $ensuremath{varepsilon}(mathbf{k},ensuremath{omega})$ can be calculated from first principles using time-dependent density-functional theory. However, experimental EELS measurements have a finite $mathbf{k}$ resolution or, when operated in spatial resolution mode, yield a $mathbf{k}$-integrated loss spectrum, which deviates significantly from EEL spectra calculated for specific $mathbf{k}$ momenta. On the other hand, integrating the theoretical spectra over $mathbf{k}$ is complicated by the fact that the integrand varies over several (typically six) orders of magnitude around $k=0$. In this article, we present a stable technique for integrating EEL spectra over an adjustable range of momentum transfers. The important region around $k=0$, where the integrand is nearly divergent, is treated partially analytically, allowing an analytic integration of the near divergence. The scheme is applied to three prototypical two-dimensional systems: monolayers of ${mathrm{MoS}}_{2}$ (semiconductor), hexagonal BN (insulator), and graphene (semimetal). Here, we are confronted with the added difficulty that the long-range Coulomb interaction leads to a very slow supercell (vacuum size) convergence. We address this difficulty by employing an extrapolation scheme, enabling an efficient reduction of the supercell size and thus a considerable speedup in computation time. The calculated $mathbf{k}$-integrated spectra are in very favorable agreement with experimental EEL spectra." @default.
• W4321445909 created "2023-02-22" @default.
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• W4321445909 date "2023-02-21" @default.
• W4321445909 modified "2023-10-14" @default.
• W4321445909 title "Efficient calculation of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi mathvariant=normal>k</mml:mi></mml:math> -integrated electron energy loss spectra: Application to monolayers of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>hBN</mml:mi><mml:mo>,</mml:mo></mml:math> and graphene" @default.
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• W4321445909 doi "https://doi.org/10.1103/physrevb.107.085132" @default.
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