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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

Abstract

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:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1337152
Grant/Contract Number:  
AC02-06CH11357
Resource 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
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; XANES; XMCD; first principle simulations; magnetism; x-ray spectroscopy

Citation Formats

Souza-Neto, N. M., Haskel, D., dos Reis, R. D., and Gandra, F. C. G. 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. United States: N. p., 2016. Web. doi:10.1080/08957959.2016.1212025.
Souza-Neto, N. M., Haskel, D., dos Reis, R. D., & Gandra, F. C. G. 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. United States. doi:10.1080/08957959.2016.1212025.
Souza-Neto, N. M., Haskel, D., dos Reis, R. D., and Gandra, F. C. G. Tue . "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". United States. doi:10.1080/08957959.2016.1212025. https://www.osti.gov/servlets/purl/1337152.
@article{osti_1337152,
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},
author = {Souza-Neto, N. M. and Haskel, D. and dos Reis, R. D. and Gandra, F. C. G.},
abstractNote = {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.},
doi = {10.1080/08957959.2016.1212025},
journal = {High Pressure Research},
number = 3,
volume = 36,
place = {United States},
year = {2016},
month = {7}
}

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Works referenced in this record:

A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo 2 As 2 (A = Eu and Ca)
journal, February 2016

  • Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel
  • Journal of the American Chemical Society, Vol. 138, Issue 8
  • DOI: 10.1021/jacs.5b12659

X-ray absorption near-edge structure calculations beyond the muffin-tin approximation
journal, March 2001


A Theory of Metallic Ferro- and Antiferromagnetism on Zener's Model
journal, July 1956

  • Kasuya, Tadao
  • Progress of Theoretical Physics, Vol. 16, Issue 1
  • DOI: 10.1143/PTP.16.45

Confirmation of Quadrupolar Transitions in Circular Magnetic X-Ray Dichroism at the Dysprosium L III Edge
journal, June 1995


Exchange Coupling in Eu Monochalcogenides from First Principles
journal, May 2005

  • Kunes, Jan; Ku, Wei; E. Pickett, Warren
  • Journal of the Physical Society of Japan, Vol. 74, Issue 5
  • DOI: 10.1143/JPSJ.74.1408

The valence of Eu under high pressure
journal, December 1986


On the Anisotropy of Cubic Ferromagnetic Crystals
journal, December 1937


Reentrant Valence Transition in EuO at High Pressures: Beyond the Bond-Valence Model
journal, July 2012


Exchange Mechanisms in Europium Chalcogenides
journal, May 1970

  • Kasuya, T.
  • IBM Journal of Research and Development, Vol. 14, Issue 3
  • DOI: 10.1147/rd.143.0214

Ferromagnetic Interactions in EuS and EuSe Studied by Neutron Diffraction at Pressures up to 20.5 GPa
journal, February 1998


Temperature-induced valence transition and associated lattice collapse in samarium fulleride
journal, October 2003

  • Arvanitidis, J.; Papagelis, Konstantinos; Margadonna, Serena
  • Nature, Vol. 425, Issue 6958
  • DOI: 10.1038/nature01994

Antiferromagnetism. Theory of Superexchange Interaction
journal, July 1950


X-ray circular dichroism and local magnetic fields
journal, February 1993


Synchrotron x-ray spectroscopy studies of valence and magnetic state in europium metal to extreme pressures
journal, May 2012


Exchange Splitting and Charge Carrier Spin Polarization in EuO
journal, January 2002


Epitaxial integration of the highly spin-polarized ferromagnetic semiconductor EuO with silicon and GaN
journal, September 2007

  • Schmehl, Andreas; Vaithyanathan, Venu; Herrnberger, Alexander
  • Nature Materials, Vol. 6, Issue 11
  • DOI: 10.1038/nmat2012

Bragg transmission phase plates for the production of circularly polarized x rays
journal, February 1995

  • Lang, J. C.; Srajer, George
  • Review of Scientific Instruments, Vol. 66, Issue 2
  • DOI: 10.1063/1.1145902

Indirect Exchange Coupling of Nuclear Magnetic Moments by Conduction Electrons
journal, October 1954


Bond-valence parameters for solids
journal, April 1991

  • Brese, N. E.; O'Keeffe, M.
  • Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2
  • DOI: 10.1107/S0108768190011041

Magnetism of europium under extreme pressures
journal, May 2016


Pressure-Induced Valence Change of Eu in Eu( Pd 0.8 Au 0.2 ) Si 2 2 : Collapse of Magnetic Order
journal, November 1985


Paramagnetism with anomalously large magnetic susceptibility in β (fcc)-cobalt probed by x-ray magnetic circular dichroism up to 170 GPa
journal, May 2011


Quantum Criticality Without Tuning in the Mixed Valence Compound  -YbAlB4
journal, January 2011


Magnetic Properties of Cu-Mn Alloys
journal, June 1957


Magnetic spectroscopy at high pressures using X-ray magnetic circular dichroism
journal, September 2008


Pressure-Induced Electronic Mixing and Enhancement of Ferromagnetic Ordering in Eu X ( X = Te , Se, S, O) Magnetic Semiconductors
journal, February 2009


Strong Valence Fluctuation in the Quantum Critical Heavy Fermion Superconductor β YbAlB 4 : A Hard X-Ray Photoemission Study
journal, June 2010


Magnetic interactions in europium compounds
journal, April 1983


Quantum Critical End Point for the Kondo Volume Collapse Model
journal, October 2006


Pressure-volume relationship and pressure-induced electronic and structural transformations in Eu and Yb monochalcogenides
journal, March 1974


Mixed-valence compounds
journal, April 1976


X-Ray Magnetic Circular Dichroism Measurements in Ni up to 200 GPa: Resistant Ferromagnetism
journal, November 2011


Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985

  • Brown, I. D.; Altermatt, D.
  • Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4
  • DOI: 10.1107/S0108768185002063

High-pressure tuning of valence and magnetic interactions in Eu 0.5 Yb 0.5 Ga 4
journal, June 2012


Pressure-Induced Superconducting State of Europium Metal at Low Temperatures
journal, May 2009