First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: From α-quartz to high-Tc compounds

Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, and Francesco Mauri
Phys. Rev. B 80, 075102 – Published 3 August 2009

Abstract

We develop a first-principles scheme based on the continued-fraction approach and ultrasoft pseudopotentials to calculate K-edge x-ray absorption spectra in solids, allowing such calculations in transition-metal and rare-earth compounds with substantially reduced cutoffs with respect to the norm-conserving case. We validate the method by calculating Si and OK edges in α-quartz, CuK edge in copper and in La2CuO4. For the case of Si and O edges in α-quartz and in copper, we obtain good agreement with experimental data. In the CuK-edge spectra of La2CuO4, a material considered a real challenge for density-functional theory, we attribute all the near-edge and far-edge peaks to single-particle excitations.

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  • Received 4 June 2009

DOI:https://doi.org/10.1103/PhysRevB.80.075102

©2009 American Physical Society

Authors & Affiliations

Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen, and Francesco Mauri

  • CNRS and Institut de Minéralogie et de Physique des Milieux Condensés, Case 115, 4 Place Jussieu, 75252 Paris Cedex 05, France

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Issue

Vol. 80, Iss. 7 — 15 August 2009

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