Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8

Yang, Tsung-Han; Kawamoto, S.; Higo, Tomoya; Wang, SuYin Grass; Stone, M. B.; Neuefeind, Joerg; Ruff, Jacob P. C.; Abeykoon, A. M. Milinda; Chen, Yu-Sheng; Nakatsuji, S.; Plumb, K. W.

doi:10.1103/PhysRevResearch.4.033123

Title: Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator ${GaTa}_{4} {Se}_{8}$

Abstract

For materials where spin-orbit coupling is competitive with electronic correlations, the spatially anisotropic spin-orbital wave functions can stabilize degenerate states that lead to many and diverse quantum phases of matter. Here we find evidence for a dynamical spin-orbital state preceding a T* = 50 K order-disorder spin-orbital ordering transition in the j = 3/2 lacunar spinel GaTa₄Se₈. Above T*, GaTa₄Se₈ has an average cubic crystal structure, but total scattering measurements indicate local noncubic distortions of Ta₄ tetrahedral clusters for all measured temperatures 2 < T < 300 K. Inelastic neutron-scattering measurements reveal the dynamic nature of these local distortions through symmetry forbidden optical phonon modes that modulate j = 3/2 molecular orbital occupation as well as intercluster Ta-Se bonds. Spin-orbital ordering at T* cannot be attributed to a classic Jahn-Teller mechanism and, based on our findings, we propose that intercluster interactions acting on the scale of T* act to break global symmetry. The resulting staggered intercluster dimerization pattern doubles the unit cell, reflecting a spin-orbital valence bond ground state.

Authors:

;

; Wang, SuYin Grass;

;

; Ruff, Jacob P. C.; Abeykoon, A. M. Milinda; Chen, Yu-Sheng; Nakatsuji, S.;

Publication Date:: Thu Aug 11 00:00:00 EDT 2022

Research Org.:: Brookhaven National Laboratory (BNL), Upton, NY (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

OSTI Identifier:: 1880882

Alternate Identifier(s):: OSTI ID: 1884516; OSTI ID: 1922727; OSTI ID: 1997813

Report Number(s):: BNL-223952-2023-JAAM
Journal ID: ISSN 2643-1564; PPRHAI; 033123

Grant/Contract Number:: SC0021223; SC0019331; AC02-06CH11357; SC0012704; AC05-00OR22725

Resource Type:: Published Article

Journal Name:: Physical Review Research

Additional Journal Information:: Journal Name: Physical Review Research Journal Volume: 4 Journal Issue: 3; Journal ID: ISSN 2643-1564

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; Jahn-Teller effect; orbital order; spin-orbit coupling; neutron pair-distribution function analysis; neutron scattering; x-ray pair-distribution function analysis

Citation Formats


                    Yang, Tsung-Han, Kawamoto, S., Higo, Tomoya, Wang, SuYin Grass, Stone, M. B., Neuefeind, Joerg, Ruff, Jacob P. C., Abeykoon, A. M. Milinda, Chen, Yu-Sheng, Nakatsuji, S., and Plumb, K. W. Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8.  United States: N. p., 2022. 
Web.  doi:10.1103/PhysRevResearch.4.033123.

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                    Yang, Tsung-Han, Kawamoto, S., Higo, Tomoya, Wang, SuYin Grass, Stone, M. B., Neuefeind, Joerg, Ruff, Jacob P. C., Abeykoon, A. M. Milinda, Chen, Yu-Sheng, Nakatsuji, S., & Plumb, K. W. Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8.  United States.  https://doi.org/10.1103/PhysRevResearch.4.033123

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                    Yang, Tsung-Han, Kawamoto, S., Higo, Tomoya, Wang, SuYin Grass, Stone, M. B., Neuefeind, Joerg, Ruff, Jacob P. C., Abeykoon, A. M. Milinda, Chen, Yu-Sheng, Nakatsuji, S., and Plumb, K. W. Thu .  
"Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8".  United States.  https://doi.org/10.1103/PhysRevResearch.4.033123.

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@article{osti_1880882,

  title        = {Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8},

  author       = {Yang, Tsung-Han and Kawamoto, S. and Higo, Tomoya and Wang, SuYin Grass and Stone, M. B. and Neuefeind, Joerg and Ruff, Jacob P. C. and Abeykoon, A. M. Milinda and Chen, Yu-Sheng and Nakatsuji, S. and Plumb, K. W.},

  abstractNote = {For materials where spin-orbit coupling is competitive with electronic correlations, the spatially anisotropic spin-orbital wave functions can stabilize degenerate states that lead to many and diverse quantum phases of matter. Here we find evidence for a dynamical spin-orbital state preceding a T* = 50 K order-disorder spin-orbital ordering transition in the j = 3/2 lacunar spinel GaTa4Se8. Above T*, GaTa4Se8 has an average cubic crystal structure, but total scattering measurements indicate local noncubic distortions of Ta4 tetrahedral clusters for all measured temperatures 2 < T < 300 K. Inelastic neutron-scattering measurements reveal the dynamic nature of these local distortions through symmetry forbidden optical phonon modes that modulate j = 3/2 molecular orbital occupation as well as intercluster Ta-Se bonds. Spin-orbital ordering at T* cannot be attributed to a classic Jahn-Teller mechanism and, based on our findings, we propose that intercluster interactions acting on the scale of T* act to break global symmetry. The resulting staggered intercluster dimerization pattern doubles the unit cell, reflecting a spin-orbital valence bond ground state.},

  doi          = {10.1103/PhysRevResearch.4.033123},

  journal      = {Physical Review Research},

  number       = 3,

  volume       = 4,

  place        = {United States},

  year         = {Thu Aug 11 00:00:00 EDT 2022},

  month        = {Thu Aug 11 00:00:00 EDT 2022}

}

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Jeong, Min Yong; Chang, Seo Hyoung; Kim, Beom Hyun
Nature Communications, Vol. 8, Issue 1
DOI: 10.1038/s41467-017-00841-9

Relationship Between Crystal Symmetry and Magnetic Properties of Ionic Compounds Containing ${Mn}^{3 +}$
journal, October 1961

Goodenough, J. B.; Wold, A.; Arnott, R. J.
Physical Review, Vol. 124, Issue 2
DOI: 10.1103/PhysRev.124.373

Local structure study of the orbital order/disorder transition in ${LaMnO}_{3}$
journal, May 2017

Thygesen, Peter M. M.; Young, Callum A.; Beake, Edward O. R.
Physical Review B, Vol. 95, Issue 17
DOI: 10.1103/PhysRevB.95.174107

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Title: Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator GaTa 4 Se 8

Abstract

Citation Formats

Polar Dynamics at the Jahn-Teller Transition in Ferroelectric Ga V 4 S 8 journal, November 2015

Generalized Gradient Approximation Made Simple journal, October 1996

Formation of isomorphic Ir3+ and Ir4+ octamers and spin dimerization in the spinel CuIr2S4 journal, March 2002

Spin-singlet state formation in the cluster Mott insulator GaNb 4 S 8 studied by μ SR and NMR spectroscopy journal, January 2010

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

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Two-orbital degeneracy lifted local precursor to a metal-insulator transition in MgTi 2 O 4 journal, December 2020

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Transition from Mott Insulator to Superconductor in G a N b 4 S e 8 and G a T a 4 S e 8 under High Pressure journal, September 2004

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Title: Bond ordering and molecular spin-orbital fluctuations in the cluster Mott insulator ${GaTa}_{4} {Se}_{8}$

Polar Dynamics at the Jahn-Teller Transition in Ferroelectric $Ga V_{4} S_{8}$
journal, November 2015

Generalized Gradient Approximation Made Simple
journal, October 1996

Formation of isomorphic Ir3+ and Ir4+ octamers and spin dimerization in the spinel CuIr2S4
journal, March 2002

Spin-singlet state formation in the cluster Mott insulator ${GaNb}_{4} S_{8}$ studied by $μ SR$ and NMR spectroscopy
journal, January 2010

Mantid—Data analysis and visualization package for neutron scattering and $μ$ SR experiments
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Molecular Mott state in the deficient spinel ${GaV}_{4} S_{8}$
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SEQUOIA: A Newly Operating Chopper Spectrometer at the SNS
journal, November 2010

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Optical Conductivity Measurements of ${GaTa}_{4} {Se}_{8}$ Under High Pressure: Evidence of a Bandwidth-Controlled Insulator-to-Metal Mott Transition
journal, January 2013

Observation of the spin-Peierls transition in linear ${Cu}^{2 +}$ (spin-1/2) chains in an inorganic compound ${CuGeO}_{3}$
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PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions
journal, March 2013

Dual Orbital Degeneracy Lifting in a Strongly Correlated Electron System
journal, May 2021

Orbital Ordering in a Two-Dimensional Triangular Lattice
journal, February 1997

Spin-Orbit Dimers and Noncollinear Phases in $d^{1}$ Cubic Double Perovskites
journal, May 2017

AMPLIMODES : symmetry-mode analysis on the Bilbao Crystallographic Server
journal, September 2009

Valence-Bond Crystal in a Pyrochlore Antiferromagnet with Orbital Degeneracy
journal, August 2004

SYMMODES : a software package for group-theoretical analysis of structural phase transitions
journal, May 2003

Spin-Vibronic Superexchange in Mott-Hubbard Fullerides
journal, May 2005

Peculiar magnetism of transition metal cluster compounds
journal, March 2013

Lattice distortion in the spin-orbital entangled state in $R {VO}_{3}$ perovskites
journal, November 2019

Theoretical study of the electronic states of Nb4, Nb5 clusters and their anions (Nb4−,Nb5−)
journal, September 2004

Exotic phases induced by strong spin-orbit coupling in ordered double perovskites
journal, November 2010

Vibronic superexchange in single-crystal ${LaMn}_{1 - x} {Ga}_{x} O_{3}$
journal, April 2001

Spin and orbital ordering in Y $_{1 - x}$ La $_{x}$ VO $_{3}$
journal, December 2011

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journal, June 2020

Jahn-Teller Effect and Spin-Orbit Coupling: Friends or Foes?
journal, August 2020

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journal, February 2021

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journal, June 2020

Structural and magnetic phase transitions of the $V_{4}$ -cluster compound ${GeV}_{4} S_{8}$
journal, June 2008

Multiferroicity and skyrmions carrying electric polarization in GaV ₄ S ₈
journal, November 2015

Two-orbital degeneracy lifted local precursor to a metal-insulator transition in ${MgTi}_{2} O_{4}$
journal, December 2020

Orbital Correlations in the Pseudocubic $O$ and Rhombohedral $R$ Phases of ${LaMnO}_{3}$
journal, May 2005

OLEX2 : a complete structure solution, refinement and analysis program
journal, January 2009

Importance of cluster distortions in the tetrahedral cluster compounds $Ga M_{4} X_{8}$ ( $M = Mo, V, Nb, Ta$ ; $X = S, Se$ ): Ab initio investigations
journal, December 2007

Orbitally Induced Peierls State in Spinels
journal, April 2005

Polar and magnetic order in $Ga V_{4} S e_{8}$
journal, October 2017

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Transition from Mott Insulator to Superconductor in ${G a N b}_{4} {S e}_{8}$ and ${G a T a}_{4} {S e}_{8}$ under High Pressure
journal, September 2004

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journal, August 2002

Orbital Effects in Solids: Basics, Recent Progress, and Opportunities
journal, December 2020

Band Jahn-Teller Instability and Formation of Valence Bond Solid in a Mixed-Valent Spinel Oxide ${LiRh}_{2} O_{4}$
journal, August 2008

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journal, April 2015

Cooperative Cluster Jahn-Teller Effect as a Possible Route to Antiferroelectricity
journal, May 2021

Vibronic coupling to T1 and T2 vibrations and the Jahn-Teller effect in transition-metal exchange tetraclusters
journal, January 1988

Magnetic phase transitions and spin density distribution in the molecular multiferroic system ${GaV}_{4} S_{8}$
journal, July 2020

Electronic and Structural Instabilities in GaV ₄ S ₈ and GaMo ₄ S ₈
journal, October 2000

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journal, January 2007

ADDIE: ADvanced DIffraction Environment – a software environment for analyzing neutron diffraction data
journal, December 2017

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journal, March 2015

Spin Singlet Formation in ${M g T i}_{2} O_{4}$ : Evidence of a Helical Dimerization Pattern
journal, February 2004

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journal, December 2021

Effect of Metal−Oxygen Covalent Bonding on the Competition between Jahn−Teller Distortion and Charge Disproportionation in the Perovskites of High-Spin d ⁴ Metal Ions LaMnO ₃ and CaFeO ₃
journal, April 2002

Charge, orbital, and magnetic ordering in ${La}_{0.5}$ ${Ca}_{0.5}$ ${MnO}_{3}$ s
journal, February 1997

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Nouveaux chalcogénures et chalcohalogénures à clusters tétraédriques Nb4 ou Ta4
journal, September 1984

Crystal Structures, Electronic Properties, and Pressure-Induced Superconductivity of the Tetrahedral Cluster Compounds GaNb ₄ S ₈ , GaNb ₄ Se ₈ , and GaTa ₄ Se ₈
journal, June 2005

How Correlations and Spin–Orbit Coupling Work within Extended Orbitals of Transition-Metal Tetrahedra of 4d/5d Lacunar Spinels
journal, February 2022

Localised Wannier orbital basis for the Mott insulators GaV ₄ S ₈ and GaTa ₄ Se ₈
journal, December 2012

Spin-orbital entangled molecular jeff states in lacunar spinel compounds
journal, June 2014

First principles phonon calculations in materials science
journal, November 2015

Anomalous Metallic State in the Vicinity of Metal to Valence-Bond Solid Insulator Transition in ${LiVS}_{2}$
journal, October 2009

Quantum Melting of Magnetic Order due to Orbital Fluctuations
journal, April 1997

PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007

Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data
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Frustrated magnetism in a Mott insulator based on a transition metal chalcogenide
journal, February 2016

Influence of Covalency in the Dynamic Jahn—Teller Effect in ${Al}_{2}$ $O_{3}$ : ${Ti}^{3 +}$
journal, June 1973

First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System ${GaTa}_{4} {Se}_{8}$
journal, August 2014

Unusual ferroelectricity induced by the Jahn-Teller effect: A case study on lacunar spinel compounds
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Effects of Spin–Orbit Coupling on Covalent Bonding and the Jahn–Teller Effect Are Revealed with the Natural Language of Spinors
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Spin-Phonon Coupling in ${CuGeO}_{3}$
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Classical Dimers and Dimerized Superstructure in an Orbitally Degenerate Honeycomb Antiferromagnet
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journal, November 2019

Magnetically Hidden Order of Kramers Doublets in $d^{1}$ Systems: ${Sr}_{2} {VO}_{4}$
journal, August 2009

Lattice dynamics and electronic excitations in a large family of lacunar spinels with a breathing pyrochlore lattice structure
journal, February 2020

Advanced capabilities for materials modelling with Quantum ESPRESSO
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Direct experimental observation of the molecular J eff = 3/2 ground state in the lacunar spinel GaTa4Se8
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