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

Souza-Neto, N. M.; Haskel, D.; dos Reis, R. D.; Gandra, F. C. G.

doi:10.1080/08957959.2016.1212025

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

Journal Article · Tue Jul 26 00:00:00 EDT 2016 · High Pressure Research

DOI:https://doi.org/10.1080/08957959.2016.1212025· OSTI ID:1337152

Souza-Neto, N. M. ^[1]; Haskel, D. ^[2]; dos Reis, R. D. ^[3]; Gandra, F. C. G. ^[4]

Brazilian Synchrotron Light Lab. (LNLS), Campinas (Brazil)
Argonne National Lab. (ANL), Argonne, IL (United States)
Brazilian Synchrotron Light Lab. (LNLS), Campinas (Brazil); Univ. Estadual de Campinas (UNICAMP) (Brazil)
Univ. Estadual de Campinas (UNICAMP) (Brazil)

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.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1337152

Journal Information:: High Pressure Research, Vol. 36, Issue 3; ISSN 0895-7959

Publisher:: Taylor & FrancisCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 5 works

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References (41)

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) Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel Journal of the American Chemical Society, Vol. 138, Issue 8 https://doi.org/10.1021/jacs.5b12659	journal	February 2016
X-ray absorption near-edge structure calculations beyond the muffin-tin approximation Joly, Y. Physical Review B, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevB.63.125120	journal	March 2001
A Theory of Metallic Ferro- and Antiferromagnetism on Zener's Model Kasuya, Tadao Progress of Theoretical Physics, Vol. 16, Issue 1 https://doi.org/10.1143/PTP.16.45	journal	July 1956
The quadrupolar contribution to x-ray magnetic circular dichroism in REZn compounds Galéra, R-M; Joly, Y.; Rogalev, A. Journal of Physics: Condensed Matter, Vol. 20, Issue 39 https://doi.org/10.1088/0953-8984/20/39/395217	journal	September 2008
Magnetic coupling between nonmagnetic ions: ${Eu}^{3 +}$ in EuN and EuP Johannes, M. D.; Pickett, W. E. Physical Review B, Vol. 72, Issue 19 https://doi.org/10.1103/PhysRevB.72.195116	journal	November 2005
Exchange Coupling in Eu Monochalcogenides from First Principles Kunes, Jan; Ku, Wei; E. Pickett, Warren Journal of the Physical Society of Japan, Vol. 74, Issue 5 https://doi.org/10.1143/JPSJ.74.1408	journal	May 2005
The valence of Eu under high pressure Röhler, Jürgen Physica B+C, Vol. 144, Issue 1 https://doi.org/10.1016/0378-4363(86)90286-X	journal	December 1986
Reentrant Valence Transition in EuO at High Pressures: Beyond the Bond-Valence Model Souza-Neto, N. M.; Zhao, J.; Alp, E. E. Physical Review Letters, Vol. 109, Issue 2 https://doi.org/10.1103/PhysRevLett.109.026403	journal	July 2012
The magnetic, optical, and transport properties of representatives of a class of magnetic semiconductors: The europium chalcogenides Mauger, A.; Godart, C. Physics Reports, Vol. 141, Issue 2-3 https://doi.org/10.1016/0370-1573(86)90139-0	journal	August 1986
Exchange Mechanisms in Europium Chalcogenides Kasuya, T. IBM Journal of Research and Development, Vol. 14, Issue 3 https://doi.org/10.1147/rd.143.0214	journal	May 1970
Ferromagnetic Interactions in EuS and EuSe Studied by Neutron Diffraction at Pressures up to 20.5 GPa Goncharenko, I. N.; Mirebeau, I. Physical Review Letters, Vol. 80, Issue 5 https://doi.org/10.1103/PhysRevLett.80.1082	journal	February 1998
Effect of hydrostatic pressure upon the magnetic transitions in the ${Gd}_{5} {({Si}_{x} {Ge}_{1 - x})}_{4}$ giant magnetocaloric compounds: X-ray magnetic circular dichroism study Tseng, Y. C.; Haskel, D.; Lang, J. C. Physical Review B, Vol. 76, Issue 1 https://doi.org/10.1103/PhysRevB.76.014411	journal	July 2007
Temperature-induced valence transition and associated lattice collapse in samarium fulleride Arvanitidis, J.; Papagelis, Konstantinos; Margadonna, Serena Nature, Vol. 425, Issue 6958 https://doi.org/10.1038/nature01994	journal	October 2003
Antiferromagnetism. Theory of Superexchange Interaction Anderson, P. W. Physical Review, Vol. 79, Issue 2 https://doi.org/10.1103/PhysRev.79.350	journal	July 1950
X-ray circular dichroism and local magnetic fields Carra, Paolo; Thole, B. T.; Altarelli, Massimo Physical Review Letters, Vol. 70, Issue 5 https://doi.org/10.1103/PhysRevLett.70.694	journal	February 1993
X-Ray Magnetic Circular Dichroism of a Valence Fluctuating State in Eu at High Magnetic Fields Matsuda, Y. H.; Ouyang, Z. W.; Nojiri, H. Physical Review Letters, Vol. 103, Issue 4 https://doi.org/10.1103/PhysRevLett.103.046402	journal	July 2009
Synchrotron x-ray spectroscopy studies of valence and magnetic state in europium metal to extreme pressures Bi, W.; Souza-Neto, N. M.; Haskel, D. Physical Review B, Vol. 85, Issue 20 https://doi.org/10.1103/PhysRevB.85.205134	journal	May 2012
Exchange Splitting and Charge Carrier Spin Polarization in EuO Steeneken, P. G.; Tjeng, L. H.; Elfimov, I. Physical Review Letters, Vol. 88, Issue 4 https://doi.org/10.1103/PhysRevLett.88.047201	journal	January 2002
Epitaxial integration of the highly spin-polarized ferromagnetic semiconductor EuO with silicon and GaN Schmehl, Andreas; Vaithyanathan, Venu; Herrnberger, Alexander Nature Materials, Vol. 6, Issue 11 https://doi.org/10.1038/nmat2012	journal	September 2007
Bragg transmission phase plates for the production of circularly polarized x rays Lang, J. C.; Srajer, George Review of Scientific Instruments, Vol. 66, Issue 2 https://doi.org/10.1063/1.1145902	journal	February 1995
Indirect Exchange Coupling of Nuclear Magnetic Moments by Conduction Electrons Ruderman, M. A.; Kittel, C. Physical Review, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRev.96.99	journal	October 1954
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Magnetism of europium under extreme pressures Bi, W.; Lim, J.; Fabbris, G. Physical Review B, Vol. 93, Issue 18 https://doi.org/10.1103/PhysRevB.93.184424	journal	May 2016
Pressure-Induced Valence Change of Eu in Eu( ${Pd}_{0.8}$ ${Au}_{0.2}$ ) ${}_{2}{Si}_{2}$ : Collapse of Magnetic Order Abd-Elmeguid, M. M.; Sauer, Ch.; Zinn, W. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2467	journal	November 1985
Paramagnetism with anomalously large magnetic susceptibility in $β$ (fcc)-cobalt probed by x-ray magnetic circular dichroism up to 170 GPa Ishimatsu, Naoki; Kawamura, Naomi; Maruyama, Hiroshi Physical Review B, Vol. 83, Issue 18 https://doi.org/10.1103/PhysRevB.83.180409	journal	May 2011
Absorption of circularly polarized x rays in iron Schütz, G.; Wagner, W.; Wilhelm, W. Physical Review Letters, Vol. 58, Issue 7 https://doi.org/10.1103/PhysRevLett.58.737	journal	February 1987
Quantum Criticality Without Tuning in the Mixed Valence Compound -YbAlB4 Matsumoto, Y.; Nakatsuji, S.; Kuga, K. Science, Vol. 331, Issue 6015 https://doi.org/10.1126/science.1197531	journal	January 2011
Magnetic Properties of Cu-Mn Alloys Yosida, Kei Physical Review, Vol. 106, Issue 5 https://doi.org/10.1103/PhysRev.106.893	journal	June 1957
Magnetic spectroscopy at high pressures using X-ray magnetic circular dichroism Haskel, Daniel; Tseng, Y. C.; Souza-Neto, N. M. High Pressure Research, Vol. 28, Issue 3 https://doi.org/10.1080/08957950802020307	journal	September 2008
Pressure-Induced Electronic Mixing and Enhancement of Ferromagnetic Ordering in Eu $X$ ( $X = Te$ , Se, S, O) Magnetic Semiconductors Souza-Neto, Narcizo M.; Haskel, Daniel; Tseng, Yuan-Chieh Physical Review Letters, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevLett.102.057206	journal	February 2009
Strong Valence Fluctuation in the Quantum Critical Heavy Fermion Superconductor $β − {YbAlB}_{4}$ : A Hard X-Ray Photoemission Study Okawa, M.; Matsunami, M.; Ishizaka, K. Physical Review Letters, Vol. 104, Issue 24 https://doi.org/10.1103/PhysRevLett.104.247201	journal	June 2010
Magnetic interactions in europium compounds Liu, L. Solid State Communications, Vol. 46, Issue 1 https://doi.org/10.1016/0038-1098(83)90037-6	journal	April 1983
Quantum Critical End Point for the Kondo Volume Collapse Model Dzero, M.; Norman, M. R.; Paul, I. Physical Review Letters, Vol. 97, Issue 18 https://doi.org/10.1103/PhysRevLett.97.185701	journal	October 2006
Soft x-ray magnetic circular dichroism study on Gd-doped $EuO$ thin films Ott, H.; Heise, S. J.; Sutarto, R. Physical Review B, Vol. 73, Issue 9 https://doi.org/10.1103/PhysRevB.73.094407	journal	March 2006
Pressure-volume relationship and pressure-induced electronic and structural transformations in Eu and Yb monochalcogenides Jayaraman, A.; Singh, A. K.; Chatterjee, A. Physical Review B, Vol. 9, Issue 6 https://doi.org/10.1103/PhysRevB.9.2513	journal	March 1974
Mixed-valence compounds Varma, C. M. Reviews of Modern Physics, Vol. 48, Issue 2 https://doi.org/10.1103/RevModPhys.48.219	journal	April 1976
X-Ray Magnetic Circular Dichroism Measurements in Ni up to 200 GPa: Resistant Ferromagnetism Torchio, R.; Kvashnin, Y. O.; Pascarelli, S. Physical Review Letters, Vol. 107, Issue 23 https://doi.org/10.1103/PhysRevLett.107.237202	journal	November 2011
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database Brown, I. D.; Altermatt, D. Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4 https://doi.org/10.1107/S0108768185002063	journal	August 1985
ODE: a new beam line for high-pressure XAS and XMCD studies at SOLEIL Baudelet, F.; Kong, Q.; Nataf, L. High Pressure Research, Vol. 31, Issue 1 https://doi.org/10.1080/08957959.2010.532794	journal	March 2011
High-pressure tuning of valence and magnetic interactions in Eu $_{0.5}$ Yb $_{0.5}$ Ga $_{4}$ Loula, G. D.; dos Reis, R. D.; Haskel, D. Physical Review B, Vol. 85, Issue 24 https://doi.org/10.1103/PhysRevB.85.245128	journal	June 2012
Pressure-Induced Superconducting State of Europium Metal at Low Temperatures Debessai, M.; Matsuoka, T.; Hamlin, J. J. Physical Review Letters, Vol. 102, Issue 19 https://doi.org/10.1103/PhysRevLett.102.197002	journal	May 2009

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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

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