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Title: Real time cumulant approach for charge-transfer satellites in x-ray photoemission spectra

X-ray photoemission spectra generally exhibit satellite features in addition to quasi-particle peaks due to many-body excitations which have been of considerable theoretical and experimental interest. However, the satellites attributed to charge-transfer (CT) excitations in correlated materials have proved difficult to calculate from first principles. Here we report a real-time, real-space approach for such calculations based on a cumulant representation of the core-hole Green’s function and time-dependent density functional theory. This approach also yields an interpretation of CT satellites in terms of a complex oscillatory, transient response to a suddenly created core hole. Illustrative results for TiO2 and NiO are in good agreement with experiment.
Authors:
; ; ;
Publication Date:
OSTI Identifier:
1208739
Report Number(s):
PNNL-SA-104564
48341; KC0203020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter, 91(12):Article No. 121112(R)
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
x-ray photoemission spectra; Environmental Molecular Sciences Laboratory