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Title: Combining state-of-the-art experiment and ab initio calculations for a better understanding of the interplay between valence, magnetism and structure in Eu compounds at high pressure

Here, we describe how first principle calculations can play a key role in the interpretation of X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) spectra for a better understanding of emergent phenomena in condensed matter physics at high applied pressure. Eu compounds are used as case study to illustrate the advantages of this methodology, ranging from studies of electronic charge transfer probed by quadrupolar and dipolar contributions, to accurately determining electronic valence, and to inform about the influence of pressure on RKKY interactions and magnetism. This description should help advance studies where the pressure dependence of XANES and XMCD data must be tackled with the support of theoretical calculations for a proper understanding of the electronic properties of materials.
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Brazilian Synchrotron Light Lab. (LNLS), Campinas (Brazil)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. Brazilian Synchrotron Light Lab. (LNLS), Campinas (Brazil); Univ. Estadual de Campinas (UNICAMP) (Brazil)
  4. Univ. Estadual de Campinas (UNICAMP) (Brazil)
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Accepted Manuscript
Journal Name:
High Pressure Research
Additional Journal Information:
Journal Volume: 36; Journal Issue: 3; Journal ID: ISSN 0895-7959
Publisher:
Taylor & Francis
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; XANES; XMCD; first principle simulations; magnetism; x-ray spectroscopy
OSTI Identifier:
1337152