Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: Excitonic effects in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>α</mml:mi><mml:mo>−</mml:mo><mml:msub><mml:mi mathvariant="normal">Al</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>

نویسندگان

چکیده

We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at level Bethe-Salpeter equation (BSE) within Green's functions theory. show that norm-conserving pseudopotentials are reliable accurate not only for valence, but also semicore electron excitations. In order to validate our approach, we compare BSE spectra obtained with two different codes: pseudopotential-based code EXC all-electron full-potential Exciting. take corundum $\alpha$-Al$_2$O$_3$ as example, being prototypical material presents strong electron-hole interactions both valence core analyze detail spectrum well Al L$_1$ L$_{2,3}$ edges terms anisotropy, crystal local fields, interference excitonic effects. perform thorough inspection origin localization lowest-energy excitons, conclude highlighting purely electronic character off pre-edge dichroic nature L$_{23}$ spectra.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Polarized X-ray Absorption near Edge Structure

Polarized measurements of oriented single crystals can be used to simplify the interpretation of X-ray absorption near edge structure (XANES) spectra by permitting a direct determination of the symmetry properties of a particular transition. We have utilized this technique to study the XANES spectra for several first-row transition metal complexes. Applications to the weak, ls+3d transition, to...

متن کامل

Bethe-Salpeter Equation Calculations of Core Excitation Spectra

We present a hybrid approach for GW/Bethe-Salpeter Equation (BSE) calculations of core excitation spectra, including x-ray absorption (XAS), electron energy loss spectra (EELS), and nonresonant inelastic x-ray scattering (NRIXS). The method is based on ab initio wavefunctions from the plane-wave pseudopotential code ABINIT; atomic core-level states and projector augmented wave (PAW) transition ...

متن کامل

Near-edge x-ray absorption fine-structure investigation of graphene.

We report the near-edge x-ray absorption fine-structure (NEXAFS) spectrum of a single layer of graphite (graphene) obtained by micromechanical cleavage of highly ordered pyrolytic graphite on a SiO2 substrate. We utilized a photoemission electron microscope to separately study single-, double-, and few-layers graphene samples. In single-layer graphene we observe a splitting of the pi resonance ...

متن کامل

Near edge X-ray absorption mass spectrometry on coronene.

We have investigated the photoionization and photodissociation of free coronene cations C24H12 (+) upon soft X-ray photoabsorption in the carbon K-edge region by means of a time-of-flight mass spectrometry approach. Core excitation into an unoccupied molecular orbital (below threshold) and core ionization into the continuum both leave a C 1s vacancy, that is subsequently filled in an Auger-type...

متن کامل

X-ray Absorption Near Edge Structure of FePt nanoclusters

X-ray Absorption Near Edge Structure [XANES] of FePt nanoclusters has been studied using a full multiple scattering, self-consistent field [SCF], real-space Green‘s function approach realized via the powerful ab initio FEFF8 code. One purpose of our study is to determine the sensitivity of Pt L3 edge with respect to the size and shape of the FePt nanoclusters. We also give the results of the ca...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Physical review

سال: 2023

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.107.205148