Journal
PHYSICAL REVIEW B
Volume 80, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.075102
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Funding
- IDRIS supercomputing center [081202]
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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 O K edges in alpha-quartz, Cu K edge in copper and in La2CuO4. For the case of Si and O edges in alpha-quartz and in copper, we obtain good agreement with experimental data. In the Cu K-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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