From the 1 of 6 linked papers with an AI index.
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6 papers
K-edge X-ray absorption spectra in transition metal oxides beyond the single particle approximation: shake-up many body effects
M. Calandra, J. P. Rueff, C. Gougoussis +7
The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpreta…
Hole-depletion of ladders in SrCuO induced by correlation effects
V. Ilakovac, C. Gougoussis, M. Calandra +7
The hole distribution in SrCuO is studied by low temperature polarization dependent O K Near-Edge X-ray Absorption Fine Structure measurements and state of the…
Multiple pre-edge structures in Cu K-edge of high Tc cuprates revealed by high resolution x-ray absorption spectroscopy
C. Gougoussis, J. -P. Rueff, M. Calandra +7
Using high resolution x-ray absorption spectroscopy and state-of-the-art electronic structure calculations we demonstrate that the pre-edge region at the Cu K-edge of high T cu…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from -quartz to high-T compounds
Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen +1
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method all…
Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy
C. Gougoussis, M. Calandra, A. Seitsonen +3
Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In tr…