Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6

Taylor, A. E.; Morrow, R.; Singh, D. J.; Calder, S.; Lumsden, M. D.; Woodward, P. M.; Christianson, A. D.

doi:10.1103/PhysRevB.91.100406

Title: Magnetic order and electronic structure of 5d³ double perovskite Sr₂ScOsO₆

Abstract

The magnetic susceptibility, crystal and magnetic structures, and electronic structure of double perovskite Sr₂ScOsO₆ are reported. Using both neutron and x-ray powder diffraction we find that the crystal structure is monoclinic P21/n from 3.5 to 300 K. Magnetization measurements indicate an antiferromagnetic transition at TN=92 K, one of the highest transition temperatures of any double perovskite hosting only one magnetic ion. Type I antiferromagnetic order is determined by neutron powder diffraction, with an Os moment of only 1.6(1) muB, close to half the spin-only value for a crystal field split 5d electron state with t2g^3 ground state. Density functional calculations show that this reduction is largely the result of strong Os-O hybridization, with spin-orbit coupling responsible for only a ~0.1 muB reduction in the moment.

Authors:

Taylor, A. E. ^[1]; Morrow, R. ^[2]; Singh, D. J. ^[3]; Calder, S. ^[1]; Lumsden, M. D. ^[1]; Woodward, P. M. ^[2]; Christianson, A. D. ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Div.
The Ohio State Univ., Columbus, OH (United States). Dept of Chemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Div.
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Quantum Condensed Matter Div.; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Physics and Astronomy

Publication Date:: Sun Mar 01 00:00:00 EST 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). High Flux Isotope Reactor (HFIR); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

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

OSTI Identifier:: 1185954

Alternate Identifier(s):: OSTI ID: 1181008

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 91; Journal Issue: 10; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Taylor, A. E., Morrow, R., Singh, D. J., Calder, S., Lumsden, M. D., Woodward, P. M., and Christianson, A. D. Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.100406.

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                    Taylor, A. E., Morrow, R., Singh, D. J., Calder, S., Lumsden, M. D., Woodward, P. M., & Christianson, A. D. Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6.  United States.  https://doi.org/10.1103/PhysRevB.91.100406

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                    Taylor, A. E., Morrow, R., Singh, D. J., Calder, S., Lumsden, M. D., Woodward, P. M., and Christianson, A. D. Sun .  
"Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6".  United States.  https://doi.org/10.1103/PhysRevB.91.100406.  https://www.osti.gov/servlets/purl/1185954.

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@article{osti_1185954,

  title        = {Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6},

  author       = {Taylor, A. E. and Morrow, R. and Singh, D. J. and Calder, S. and Lumsden, M. D. and Woodward, P. M. and Christianson, A. D.},

  abstractNote = {The magnetic susceptibility, crystal and magnetic structures, and electronic structure of double perovskite Sr2ScOsO6 are reported. Using both neutron and x-ray powder diffraction we find that the crystal structure is monoclinic P21/n from 3.5 to 300 K. Magnetization measurements indicate an antiferromagnetic transition at TN=92 K, one of the highest transition temperatures of any double perovskite hosting only one magnetic ion. Type I antiferromagnetic order is determined by neutron powder diffraction, with an Os moment of only 1.6(1) muB, close to half the spin-only value for a crystal field split 5d electron state with t2g^3 ground state. Density functional calculations show that this reduction is largely the result of strong Os-O hybridization, with spin-orbit coupling responsible for only a ~0.1 muB reduction in the moment.},

  doi          = {10.1103/PhysRevB.91.100406},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 10,

  volume       = 91,

  place        = {United States},

  year         = {Sun Mar 01 00:00:00 EST 2015},

  month        = {Sun Mar 01 00:00:00 EST 2015}

}

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Works referencing / citing this record:

Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6
journal, February 2019

Wakabayashi, Yuki K.; Krockenberger, Yoshiharu; Tsujimoto, Naoto
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Fang, Yue-Wen; Yang, Ruihan; Chen, Hanghui
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Ferromagnetism above 1000 K in highly cation-ordered double-perovskite insulator Sr3OsO6
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Wakabayashi, Yuki K.; Krockenberger, Yoshiharu; Tsujimoto, Naoto
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Title: Magnetic order and electronic structure of 5d3 double perovskite Sr2ScOsO6

Abstract

Citation Formats

Magnetically Driven Metal-Insulator Transition in NaOsO 3 journal, June 2012

Generalized Gradient Approximation Made Simple journal, October 1996

Route to high Néel temperatures in 4 d and 5 d transition metal oxides journal, September 2012

Radial integrals for the magnetic form factor of 5 d transition elements journal, August 2011

Electronic structure and magnetism in Ru-based perovskites journal, August 1997

Sr 2 Cr Os O 6 : End point of a spin-polarized metal-insulator transition by 5 d band filling journal, January 2007

Diffuse magnetic neutron scattering in the highly frustrated double perovskite Ba 2 YRuO 6 journal, February 2015

Structural phase transitions and magnetic order in SrTcO3 journal, January 2011

EXPGUI , a graphical user interface for GSAS journal, April 2001

Structure determination of A 2 M 3+ TaO 6 and A 2 M 3+ NbO 6 ordered perovskites: octahedral tilting and pseudosymmetry journal, May 2006

Independent Ordering of Two Interpenetrating Magnetic Sublattices in the Double Perovskite Sr 2 CoOsO 6 journal, December 2013

Crystal and Magnetic Structure of Sr 2 MIrO 6 (M = Ca, Mg) Double Perovskites - A Neutron Diffraction Study: Sr 2 MIrO 6 (M = Ca, Mg) Double Perovskites journal, December 2013

Exotic Magnetism on the Quasi-fcc Lattices of the d 3 Double Perovskites La 2 Na B ′ O 6 ( B ′ = Ru , Os) journal, March 2014

The crystal and magnetic structures of Sr2YRuO6 journal, April 1984

Theory of High T c Ferrimagnetism in a Multiorbital Mott Insulator journal, February 2013

Recent advances in magnetic structure determination by neutron powder diffraction journal, October 1993

The crystal and magnetic structures of Sr2LuRuO6, Ba2YRuO6, and Ba2LuRuO6 journal, January 1989

Frustrated fcc antiferromagnet Ba 2 YOsO 6 : Structural characterization, magnetic properties, and neutron scattering studies journal, February 2015

High-Pressure Synthesis, Crystal Structures, and Magnetic Properties of 5d Double-Perovskite Oxides Ca 2 MgOsO 6 and Sr 2 MgOsO 6 journal, March 2015

Effect of Spin–Orbit Interaction on (4 d ) 3 - and (5 d ) 3 -Based Transition-Metal Oxides journal, July 2013

Magnetically Frustrated Double Perovskites: Synthesis, Structural Properties, and Magnetic Order of Sr 2 B OsO 6 ( B = Y, In, Sc) : Magnetically Frustrated Double Perovskites Sr journal, February 2015

Frustration by competing interactions in the highly distorted double perovskites La 2 Na B ′ O 6 ( B ′ = Ru , Os) journal, January 2013

Coupled Nd and B ′ spin ordering in the double perovskites Nd 2 Na B ′ O 6 ( B ′ = Ru , Os) journal, July 2013

Magnetic properties of the S = 3 2 geometrically frustrated double perovskites La 2 LiRuO 6 and Ba 2 YRuO 6 journal, October 2009

Long-range magnetic order in the 5 d 2 double perovskite Ba 2 CaOsO 6 : comparison with spin-disordered Ba 2 YReO 6 journal, July 2014

Continuous metal-insulator transition of the antiferromagnetic perovskite NaOsO 3 journal, October 2009

The classification of tilted octahedra in perovskites journal, November 1972

Structural Chemistry and Electronic Properties of Sr2FeIrO6 journal, July 1999

Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS journal, May 2006

Covalency effects in neutron diffraction from ferromagnetic and antiferromagnetic salts journal, September 1965

Magnetic structure determination of Ca 3 LiOsO 6 using neutron and x-ray scattering journal, August 2012

The high-resolution powder diffractometer at the high flux isotope reactor journal, March 2010

Study of the electronic structural variation of transition metal oxides by X-ray absorption spectroscopy journal, May 1998

A2B′B″O6 perovskites: A review journal, May 2015

High Temperature Magnetic Ordering in the 4 d Perovskite SrTcO 3 journal, February 2011

Spin-orbit coupling in d 2 ordered double perovskites journal, September 2011

Spin gap and the nature of the 4 d 3 magnetic ground state in the frustrated fcc antiferromagnet Ba 2 YRuO 6 journal, July 2013

Electronic structure and magnetism in Ru based perovskites text, January 1997

Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6 journal, February 2019

Magnetically driven orbital-selective insulator–metal transition in double perovskite oxides journal, November 2018

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d2 Sr2MgOsO6 journal, August 2016

The complex non-collinear magnetic orderings in Ba 2 YOsO 6 : a new approach to tuning spin-lattice interactions and controlling magnetic orderings in frustrated complex oxides journal, August 2019

Ferromagnetism above 1000 K in highly cation-ordered double-perovskite insulator Sr3OsO6 text, January 2018

Title: Magnetic order and electronic structure of 5d³ double perovskite Sr₂ScOsO₆

Magnetically Driven Metal-Insulator Transition in ${NaOsO}_{3}$
journal, June 2012

Generalized Gradient Approximation Made Simple
journal, October 1996

Route to high Néel temperatures in 4 $d$ and 5 $d$ transition metal oxides
journal, September 2012

Radial integrals for the magnetic form factor of 5 d transition elements
journal, August 2011

Electronic structure and magnetism in Ru-based perovskites
journal, August 1997

${Sr}_{2} Cr Os O_{6}$ : End point of a spin-polarized metal-insulator transition by $5 d$ band filling
journal, January 2007

Diffuse magnetic neutron scattering in the highly frustrated double perovskite ${Ba}_{2} {YRuO}_{6}$
journal, February 2015

Structural phase transitions and magnetic order in SrTcO3
journal, January 2011

EXPGUI , a graphical user interface for GSAS
journal, April 2001

Structure determination of A ₂ M ³⁺ TaO ₆ and A ₂ M ³⁺ NbO ₆ ordered perovskites: octahedral tilting and pseudosymmetry
journal, May 2006

Independent Ordering of Two Interpenetrating Magnetic Sublattices in the Double Perovskite Sr ₂ CoOsO ₆
journal, December 2013

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journal, December 2013

Exotic Magnetism on the Quasi-fcc Lattices of the $d^{3}$ Double Perovskites ${La}_{2} Na B^{'} O_{6}$ ( $B^{'} = Ru$ , Os)
journal, March 2014

The crystal and magnetic structures of Sr2YRuO6
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Theory of High $T_{c}$ Ferrimagnetism in a Multiorbital Mott Insulator
journal, February 2013

Recent advances in magnetic structure determination by neutron powder diffraction
journal, October 1993

The crystal and magnetic structures of Sr2LuRuO6, Ba2YRuO6, and Ba2LuRuO6
journal, January 1989

Frustrated fcc antiferromagnet ${Ba}_{2} {YOsO}_{6}$ : Structural characterization, magnetic properties, and neutron scattering studies
journal, February 2015

High-Pressure Synthesis, Crystal Structures, and Magnetic Properties of 5d Double-Perovskite Oxides Ca ₂ MgOsO ₆ and Sr ₂ MgOsO ₆
journal, March 2015

Effect of Spin–Orbit Interaction on (4 d ) ³ - and (5 d ) ³ -Based Transition-Metal Oxides
journal, July 2013

Magnetically Frustrated Double Perovskites: Synthesis, Structural Properties, and Magnetic Order of Sr ₂ B OsO ₆ ( B = Y, In, Sc) : Magnetically Frustrated Double Perovskites Sr
journal, February 2015

Frustration by competing interactions in the highly distorted double perovskites La $_{2}$ Na $B^{'}$ O $_{6}$ ( $B^{'} = Ru$ , Os)
journal, January 2013

Coupled Nd and $B^{'}$ spin ordering in the double perovskites Nd $_{2}$ Na $B^{'}$ O $_{6}$ ( $B^{'} = Ru$ , Os)
journal, July 2013

Magnetic properties of the $S = \frac{3}{2}$ geometrically frustrated double perovskites ${La}_{2} {LiRuO}_{6}$ and ${Ba}_{2} {YRuO}_{6}$
journal, October 2009

Long-range magnetic order in the 5 d ² double perovskite Ba ₂ CaOsO ₆ : comparison with spin-disordered Ba ₂ YReO ₆
journal, July 2014

Continuous metal-insulator transition of the antiferromagnetic perovskite ${NaOsO}_{3}$
journal, October 2009

The classification of tilted octahedra in perovskites
journal, November 1972

Structural Chemistry and Electronic Properties of Sr2FeIrO6
journal, July 1999

Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS
journal, May 2006

Covalency effects in neutron diffraction from ferromagnetic and antiferromagnetic salts
journal, September 1965

Magnetic structure determination of Ca $_{3}$ LiOsO $_{6}$ using neutron and x-ray scattering
journal, August 2012

The high-resolution powder diffractometer at the high flux isotope reactor
journal, March 2010

Study of the electronic structural variation of transition metal oxides by X-ray absorption spectroscopy
journal, May 1998

A2B′B″O6 perovskites: A review
journal, May 2015

High Temperature Magnetic Ordering in the $4 d$ Perovskite ${SrTcO}_{3}$
journal, February 2011

Spin-orbit coupling in $d^{2}$ ordered double perovskites
journal, September 2011

Spin gap and the nature of the 4 $d^{3}$ magnetic ground state in the frustrated fcc antiferromagnet Ba $_{2}$ YRuO $_{6}$
journal, July 2013

Electronic structure and magnetism in Ru based perovskites
text, January 1997

Ferromagnetism above 1000 K in a highly cation-ordered double-perovskite insulator Sr3OsO6
journal, February 2019

Magnetically driven orbital-selective insulator–metal transition in double perovskite oxides
journal, November 2018

Spin-orbit coupling control of anisotropy, ground state and frustration in 5d2 Sr2MgOsO6
journal, August 2016

The complex non-collinear magnetic orderings in Ba ₂ YOsO ₆ : a new approach to tuning spin-lattice interactions and controlling magnetic orderings in frustrated complex oxides
journal, August 2019

Ferromagnetism above 1000 K in highly cation-ordered double-perovskite insulator Sr3OsO6
text, January 2018