X-ray Absorption Near-Edge Structure calculations with pseudopotentials. Application to K-edge in diamond and alpha-quartz

Abstract

We present a reciprocal-space pseudopotential scheme for calculating X-ray absorption near-edge structure (XANES) spectra. The scheme incorporates a recursive method to compute absorption cross section as a continued fraction. The continued fraction formulation of absorption is advantageous in that it permits the treatment of core-hole interaction through large supercells (hundreds of atoms). The method is compared with recently developed Bethe-Salpeter approach. The method is applied to the carbon K-edge in diamond and to the silicon and oxygen K-edges in alpha-quartz for which polarized XANES spectra were measured. Core-hole effects are investigated by varying the size of the supercell, thus leading to information similar to that obtained from cluster size analysis usually performed within multiple scattering calculations.

11 pages, 4 figures

References in corpus (1)

• Cubic boron nitride: an experimental and theoretical ELNES study

Cited by in corpus (55)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Bethe-Salpeter Equation Calculations of Core Excitation Spectra
• Machine-Learning X-ray Absorption Spectra to Quantitative Accuracy
• Classification of Local Chemical Environments from X-ray Absorption Spectra using Supervised Machine Learning
• Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?
• Projector augmented wave calculation of x-ray absorption spectra at the L2,3 edges
• Accurate X-Ray Absorption Predictions for Transition Metal Oxides: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory
• Accurate Tight-Binding Hamiltonians for 2D and Layered Materials
• X-ray Linear Dichroism in cubic compounds: the case of Cr3+ in MgAl2O4
• Structural relaxation around substitutional Cr3+ in MgAl2O4
• Experimental evidence of thermal fluctuations on the X-ray absorption near-edge structure at the aluminum K-edge
• Structural relaxations around Ti, Cr and Fe impurities in alpha-Al2O3 probed by x-ray absorption near edge structure combined with first-principles calculations
• Effect of vibrations on the pre-edge features of x-ray absorption spectra
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Electronic structure of pristine and Ni-substituted LaFeO${}_3$ from near edge x-ray absorption fine structure experiments and first-principles simulations
• K-edge X-ray absorption spectra in transition metal oxides beyond the single particle approximation: shake-up many body effects
• Density functional theory calculations of the carbon ELNES of small diameter armchair and zigzag nanotubes: core-hole, curvature and momentum transfer orientation effects
• Quantum Many-Body Effects in X-Ray Spectra Efficiently Computed using a Basic Graph Algorithm
• Link between K-absorption edges and thermodynamic properties of warm-dense plasmas established by improved first-principles method
• Operando XANES from first-principles and its application to iridium oxide
• A first-principle calculation of the XANES spectrum of Cu${}^{2+}$ in water
• X-ray Magnetic and Natural Circular Dichroism from first principles: Calculation of K- and L1-edge spectra
• Understanding XANES spectra of two-temperature warm dense copper using ab initio simulation
• Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
• Double-core Excitations in Formamide Can Be Probed by X-ray Double-quantum-coherence Spectroscopy
• Ultrafast adsorbate excitation probed with sub-ps resolution XAS
• Tetracene ultrathin film growth on silicon
• Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter
• Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)
• Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(II) in water
• Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation
• Taming Convergence in the Determinant Approach for X-Ray Excitation Spectra
• Manipulating the orientation of an organic adsorbate on silicon: a NEXAFS study of acetophenone on Si(001)
• The anisotropy in the optical constants of quartz crystals for soft X-rays
• All-electron many-body approach to resonant inelastic x-ray scattering
• Probing the electric field-induced doping mechanism in YBa2Cu3O7 using computed Cu K-edge x-ray absorption spectra
• Resonant x-ray scattering from chiral materials, $\alpha$-quartz and $\alpha$-berlinite
• Symmetry-protected electronic metastability in an optically driven cuprate ladder
• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3
• Hole-depletion of ladders in Sr${}_{14}$Cu${}_{24}$O${}_{41}$ induced by correlation effects
• Efficient core-excited state orbital perspective on calculating X-ray absorption transitions in determinant framework
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• First-principles-based calculation of branching ratio for 5$\mathbf{d}$, 4$\mathbf{d}$, and 3$\mathbf{d}$ transition metal systems
• Nanoscale Structural and Electronic Properties of Cellulose/Graphene Interfaces
• Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-ray Spectroscopy
• Multichannel active-space embedding of atomic multiplets in plane-wave DFT/PAW for core-level spectroscopies
• High-temperature self-energy corrections to x-ray absorption spectra
• CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering
• H2 O incorporation in the phosphorene/a-SiO2 interface: A first-principles study
• Quantifying Photoinduced Polaronic Distortions in Inorganic Lead Halide Perovskites Nanocrystals
• Valence and core excitons in solids from velocity-gauge real-time TDDFT with range-separated hybrid functionals: An LCAO approach
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Structural relaxation around substitutional Cr3+ in pyrope garnet