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Angular dependence of core hole screening in LiCoO2: A DFT+U calculation of the oxygen and cobalt K-edge x-ray absorption spectra
Amélie Juhin, Frank De Groot, György Vankó +2
Angular dependent core-hole screening effects have been found in the cobalt K-edge x-ray absorption spectrum of LiCoO2, using high-resolution data and parameter-free GGA+U calculat…
Effect of dimensionality on the charge-density-wave in few-layers 2H-NbSe
Matteo Calandra, I. I. Mazin, Francesco Mauri
We investigate the charge density wave (CDW) instability in single and double layers, as well as in the bulk 2H-NbSe. We demonstrate that the density functional theory correc…
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…