Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2

Wu, S. F.; Richard, P.; van Roekeghem, A.; Nie, S. M.; Miao, H.; Xu, N.; Qian, T.; Saparov, Bayrammurad I.; Fang, Z.; Biermann, S.; Sefat, Athena Safa; Ding, H.

doi:10.1103/PhysRevB.91.235109

Title: Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu₂As₂ and α-BaCu₂Sb₂

Abstract

In this study, we use angle-resolved photoemission spectroscopy to extract the band dispersion and the Fermi surface of BaCu₂As₂ and α-BaCu₂Sb₂. While the Cu 3d bands in both materials are located around 3.5 eV below the Fermi level, the low-energy photoemission intensity mainly comes from As 4p states, suggesting a completely filled Cu 3d shell. The splitting of the As 3d core levels and the lack of pronounced three-dimensionality in the measured band structure of BaCu₂As₂ indicate a surface state likely induced by the cleavage of this material in the collapsed tetragonal phase, which is consistent with our observation of a Cu⁺¹ oxidation state. However, the observation of Cu states at similar energy in α-BaCu₂Sb₂ without the pnictide-pnictide interlayer bonding characteristic of the collapsed tetragonal phase suggests that the short interlayer distance in BaCu₂As₂ follows from the stability of the Cu⁺¹ rather than the other way around. In conclusion, our results confirm the prediction that BaCu₂As₂ is an sp metal with weak electronic correlations.

Authors:

Wu, S. F. ^[1]; Richard, P. ^[2]; van Roekeghem, A. ^[3]; Nie, S. M. ^[1]; Miao, H. ^[1]; Xu, N. ^[4]; Qian, T. ^[1]; Saparov, Bayrammurad I. ^[5]; Fang, Z. ^[2]; Biermann, S. ^[6]; Sefat, Athena Safa ^[5]; Ding, H. ^[2]

Chinese Academy of Sciences (CAS), Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China); Collaborative Innovation Center of Quantum Matter, Beijing (China)
Chinese Academy of Sciences (CAS), Beijing (China) ; Ecole Polytechnique, Palaiseau (France)
Paul Scherrer Inst. (PSI), Villigen (Switzerland). Swiss Light Source
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Ecole Polytechnique, Palaiseau (France); France College, Paris (France); European Theoretical Synchrotron Facility (ETSF) (Europe)

Publication Date:: Mon Jun 08 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1286872

Alternate Identifier(s):: OSTI ID: 1184060

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 91; Journal Issue: 23; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Wu, S. F., Richard, P., van Roekeghem, A., Nie, S. M., Miao, H., Xu, N., Qian, T., Saparov, Bayrammurad I., Fang, Z., Biermann, S., Sefat, Athena Safa, and Ding, H. Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.235109.

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                    Wu, S. F., Richard, P., van Roekeghem, A., Nie, S. M., Miao, H., Xu, N., Qian, T., Saparov, Bayrammurad I., Fang, Z., Biermann, S., Sefat, Athena Safa, & Ding, H. Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2.  United States.  https://doi.org/10.1103/PhysRevB.91.235109

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                    Wu, S. F., Richard, P., van Roekeghem, A., Nie, S. M., Miao, H., Xu, N., Qian, T., Saparov, Bayrammurad I., Fang, Z., Biermann, S., Sefat, Athena Safa, and Ding, H. Mon .  
"Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2".  United States.  https://doi.org/10.1103/PhysRevB.91.235109.  https://www.osti.gov/servlets/purl/1286872.

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@article{osti_1286872,

  title        = {Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2},

  author       = {Wu, S. F. and Richard, P. and van Roekeghem, A. and Nie, S. M. and Miao, H. and Xu, N. and Qian, T. and Saparov, Bayrammurad I. and Fang, Z. and Biermann, S. and Sefat, Athena Safa and Ding, H.},

  abstractNote = {In this study, we use angle-resolved photoemission spectroscopy to extract the band dispersion and the Fermi surface of BaCu2As2 and α-BaCu2Sb2. While the Cu 3d bands in both materials are located around 3.5 eV below the Fermi level, the low-energy photoemission intensity mainly comes from As 4p states, suggesting a completely filled Cu 3d shell. The splitting of the As 3d core levels and the lack of pronounced three-dimensionality in the measured band structure of BaCu2As2 indicate a surface state likely induced by the cleavage of this material in the collapsed tetragonal phase, which is consistent with our observation of a Cu+1 oxidation state. However, the observation of Cu states at similar energy in α-BaCu2Sb2 without the pnictide-pnictide interlayer bonding characteristic of the collapsed tetragonal phase suggests that the short interlayer distance in BaCu2As2 follows from the stability of the Cu+1 rather than the other way around. In conclusion, our results confirm the prediction that BaCu2As2 is an sp metal with weak electronic correlations.},

  doi          = {10.1103/PhysRevB.91.235109},

  journal      = {Physical Review B},

  number       = 23,

  volume       = 91,

  place        = {United States},

  year         = {Mon Jun 08 00:00:00 EDT 2015},

  month        = {Mon Jun 08 00:00:00 EDT 2015}

}

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Works referencing / citing this record:

Localization and Orbital Selectivity in Iron-Based Superconductors with Cu Substitution
text, January 2015

Liu, Yang; Liu, Da-Yong; Wang, Jiang-Long
arXiv
DOI: 10.48550/arxiv.1506.00767

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Title: Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu2As2 and α-BaCu2Sb2

Abstract

Citation Formats

Fe-based superconductors: an angle-resolved photoemission spectroscopy perspective journal, November 2011

Metallic properties of Ba2Cu3P4 and BaCu2Pn2 (Pn=As, Sb) journal, July 2012

Electronic structure of BaCu 2 As 2 and SrCu 2 As 2 : s p -band metals journal, April 2009

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Angle-resolved photoemission spectroscopy observation of anomalous electronic states in EuFe 2 As 2− x P x journal, December 2013

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Electronic Band Structure of BaCo 2 As 2 : A Fully Doped Ferropnictide Analog with Reduced Electronic Correlations journal, January 2013

Electronic structure of optimally doped pnictide Ba 0.6 K 0.4 Fe 2 As 2 : a comprehensive angle-resolved photoemission spectroscopy investigation journal, March 2011

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103 journal, January 1985

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Surface Geometric and Electronic Structures of BaFe 2 As 2 ( 001 ) journal, August 2009

Crystal growth and physical properties of SrCu 2 As 2 , SrCu 2 Sb 2 , and BaCu 2 Sb 2 journal, June 2012

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Temperature versus doping phase diagrams for Ba ( Fe 1 − x TM x ) 2 As 2 ( TM = Ni , Cu , Cu / Co ) single crystals journal, July 2010

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Title: Direct spectroscopic evidence for completely filled Cu 3d shell in BaCu₂As₂ and α-BaCu₂Sb₂

Fe-based superconductors: an angle-resolved photoemission spectroscopy perspective
journal, November 2011

Metallic properties of Ba2Cu3P4 and BaCu2Pn2 (Pn=As, Sb)
journal, July 2012

Electronic structure of ${BaCu}_{2} {As}_{2}$ and ${SrCu}_{2} {As}_{2}$ : $s p$ -band metals
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Generalized Gradient Approximation Made Simple
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