Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites

Nguyen, L. T.; Gui, X.; Mitchell Warden, H. E.; Cava, R. J.

doi:10.1103/physrevmaterials.5.104408

Title: Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites

Abstract

Herein we report the crystal structures, initial magnetic and charge transport characterization, and calculated electronic structures of the hexagonal oxyhalide perovskites, Ba₇ Ru₄ O₁₅ Cl₂ and Ba₇ Ru₄ O₁₅ Br₂. The experimental information is obtained through the study of single crystals. Face-sharing Ru O₆ octahedra form Ru₂ O₉ dimers in a layered triangular geometry in these materials; minor amounts of off-magnetic-site structural disorder are present in our crystals. Both are magnetically isotropic, with 2.5 μB/mol-Ru, Curie-Weiss theta –185 K, and 2.9 μB/mol-Ru, Curie-Weiss theta –168 K, respectively. Broad features in the magnetic susceptibility and heat capacity associated with magnetic ordering (at 35 and 37 K, respectively) are observed. The charge transport band gaps are 0.03 eV for the oxychloride and 0.006 eV for the oxybromide. There is no gap at the Fermi level for either of these compounds in density-functional theory electronic structure calculations.

Authors:

Nguyen, L. T. ^[1]; Gui, X. ^[1]; Mitchell Warden, H. E. ^[1]; Cava, R. J. ^[1]

Princeton Univ., NJ (United States)

Publication Date:: Tue Oct 19 00:00:00 EDT 2021

Research Org.:: Princeton Univ., NJ (United States)

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

OSTI Identifier:: 1980330

Grant/Contract Number:: FG02-98ER45706

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 5; Journal Issue: 10; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Materials Science; Hexagonal oxyhalide perovskite; face-sharing octahedra; magnetic ruthenates; short-range ordering; DFT calculations

Citation Formats


                    Nguyen, L. T., Gui, X., Mitchell Warden, H. E., and Cava, R. J. Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevmaterials.5.104408.

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                    Nguyen, L. T., Gui, X., Mitchell Warden, H. E., & Cava, R. J. Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites.  United States.  https://doi.org/10.1103/physrevmaterials.5.104408

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                    Nguyen, L. T., Gui, X., Mitchell Warden, H. E., and Cava, R. J. Tue .  
"Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites".  United States.  https://doi.org/10.1103/physrevmaterials.5.104408.  https://www.osti.gov/servlets/purl/1980330.

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@article{osti_1980330,

  title        = {Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites},

  author       = {Nguyen, L. T. and Gui, X. and Mitchell Warden, H. E. and Cava, R. J.},

  abstractNote = {Herein we report the crystal structures, initial magnetic and charge transport characterization, and calculated electronic structures of the hexagonal oxyhalide perovskites, Ba7 Ru4 O15 Cl2 and Ba7 Ru4 O15 Br2. The experimental information is obtained through the study of single crystals. Face-sharing Ru O6 octahedra form Ru2 O9 dimers in a layered triangular geometry in these materials; minor amounts of off-magnetic-site structural disorder are present in our crystals. Both are magnetically isotropic, with 2.5 μB/mol-Ru, Curie-Weiss theta –185 K, and 2.9 μB/mol-Ru, Curie-Weiss theta –168 K, respectively. Broad features in the magnetic susceptibility and heat capacity associated with magnetic ordering (at 35 and 37 K, respectively) are observed. The charge transport band gaps are 0.03 eV for the oxychloride and 0.006 eV for the oxybromide. There is no gap at the Fermi level for either of these compounds in density-functional theory electronic structure calculations.},

  doi          = {10.1103/physrevmaterials.5.104408},

  journal      = {Physical Review Materials},

  number       = 10,

  volume       = 5,

  place        = {United States},

  year         = {Tue Oct 19 00:00:00 EDT 2021},

  month        = {Tue Oct 19 00:00:00 EDT 2021}

}

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Title: Structure, electronic and magnetic characterization, and calculated electronic structures of two oxyhalide hexagonal perovskites

Abstract

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