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Title: Magnetic Excitations and Electronic Interactions in Sr 2 CuTeO 6 : A Spin- 1 / 2 Square Lattice Heisenberg Antiferromagnet

Journal Article · · Physical Review Letters
 [1];  [1];  [2];  [2];  [3];  [4];  [5];  [6];  [7];  [8];  [1];  [1]
  1. École Polytechnique Fédérale de Lausanne (EPFL), Lausanne (Switzerland)
  2. Institut Laue-Langevin (France)
  3. Paul Scherrer Institut, Villigen (Switzerland)
  4. Univ. of Zagreb (Croatia)
  5. Tokyo Inst. of Technology, Meguro, Tokyo (Japan)
  6. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  7. Univ. of California, Davis, CA (United States)
  8. Université Paris-Est (France)

Sr2CuTeO6 presents an opportunity for exploring low-dimensional magnetism on a square lattice of S = 1/2 Cu2+ ions. In this study, we employ ab initio multireference configuration interaction calculations to unravel the Cu2+ electronic structure and to evaluate exchange interactions in Sr2CuTeO6. The latter results are validated by inelastic neutron scattering using linear spin-wave theory and series-expansion corrections for quantum effects to extract true coupling parameters. Lastly, using this methodology, which is quite general, we demonstrate that Sr2CuTeO6 is an almost ideal realization of a nearest-neighbor Heisenberg antiferromagnet but with relatively weak coupling of 7.18(5) meV.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344; LLNL-JRNL-692712
OSTI ID:
1557072
Alternate ID(s):
OSTI ID: 1334228
Report Number(s):
LLNL-JRNL-692712; PRLTAO; 820705
Journal Information:
Physical Review Letters, Vol. 117, Issue 23; ISSN 0031-9007
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

References (71)

Transition Metal Compounds book January 2014
Correlated Quantum Phenomena in the Strong Spin-Orbit Regime journal March 2014
Resonating valence bonds: A new kind of insulator? journal February 1973
The Resonating Valence Bond State in La2CuO4 and Superconductivity journal March 1987
Spin liquids in frustrated magnets journal March 2010
Two-dimensional antiferromagnetic quantum spin-fluid state in La 2 CuO 4 journal October 1987
Cation ordering in perovskites journal January 2010
A2B′B″O6 perovskites: A review journal May 2015
Crystal Structure and Magnetic Properties of B-Site Ordered Perovskite-type Oxides A2CuB′O6 (A=Ba, Sr; B′=W, Te) journal October 1999
Strong Suppression of Magnetic Ordering in an S = 1/2 Square-Lattice Heisenberg Antiferromagnet Sr 2 CuTeO 6 journal November 2014
Die Kristallstrukturen Cu2+-haltiger oxidischer Elpasolithe - Neutronenbeugungsuntersuchungen an den Kristallpulvern journal July 1976
Magnetic structure of the S = 1 2 quasi-two-dimensional square-lattice Heisenberg antiferromagnet Sr 2 CuTeO 6 journal February 2016
Monte Carlo simulations of the spin-(1/2 Heisenberg antiferromagnet on a square lattice journal April 1988
Thermodynamic parameters of the T=0 , spin-1/2 square-lattice Heisenberg antiferromagnet journal May 1989
Molecular Electronic-Structure Theory book August 2000
Accurate crystal fields for embedded cluster calculations journal September 2000
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: III. First row transition metal atoms journal September 1995
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: I. First row atoms journal January 1990
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17 journal December 1993
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions: IV. Medium size basis sets for the atoms H-Kr journal January 1995
Pseudopotential calculations for alkaline-earth atoms journal April 1985
Non-orthogonal approaches to the study of magnetic interactions journal January 2003
Magnetic interactions in LiCu 2 O 2 : Single-chain versus double-chain models journal July 2012
Ab initio determination of excitation energies and magnetic couplings in correlated quasi-two-dimensional iridates journal June 2012
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements journal December 2003
C RYSTAL14 : A program for the ab initio investigation of crystalline solids journal March 2014
Ab Initio Calculation of the Magnetic Exchange Coupling in Linear Oxo-Bridged Binuclear Complexes of Titanium(III), Vanadium(III), and Chromium(III) journal December 1994
Local Orbitals for the Truncation of Inactive Space:  Application to Magnetic Systems journal September 2003
Heisenberg exchange enhancement by orbital relaxation in cuprate compounds journal July 1996
Kitaev interactions between j = 1/2 moments in honeycomb Na 2 IrO 3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations journal January 2014
Post-perovskite CaIrO 3 : A j = 1 / 2 quasi-one-dimensional antiferromagnet journal June 2012
Mechanism of Basal-Plane Antiferromagnetism in the Spin-Orbit Driven Iridate Ba 2 IrO 4 journal June 2014
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions journal May 1989
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions journal August 2014
Eighth-order high-temperature expansion for general Heisenberg Hamiltonians journal September 2011
Ab Initio determination of Cu 3d orbital energies in layered copper oxides journal August 2011
Ab initio calculation of d - d excitations in quasi-one-dimensional Cu d 9 correlated materials journal December 2011
Molpro: a general-purpose quantum chemistry program package: Molpro
  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.82
journal July 2011
Energy and symmetry of dd excitations in undoped layered cuprates measured by Cu L 3 resonant inelastic x-ray scattering journal April 2011
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers journal June 2015
Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2− journal October 1992
Accurate Prediction of Large Antiferromagnetic Interactions in High- T c HgBa 2 Ca n 1 Cu n O 2 n + 2 + δ ( n = 2 , 3 ) Superconductor Parent Compounds journal February 2000
Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study journal July 2004
First-principles study of magnetic interactions in cupric oxide journal January 2012
Quasidegenerate variational perturbation theory and the calculation of first‐order properties from variational perturbation theory wave functions journal December 1988
Antiferromagnetism. Theory of Superexchange Interaction journal July 1950
New Approach to the Theory of Superexchange Interactions journal July 1959
The thermal neutron time-of-flight spectrometer IN4C journal March 2000
Spin Dynamics of the 2D Spin 1 2 Quantum Antiferromagnet Copper Deuteroformate Tetradeuterate (CFTD) journal June 2001
Fractional excitations in the square-lattice quantum antiferromagnet journal December 2014
Spin-wave excitation spectra and spectral weights in square lattice antiferromagnets journal December 1995
Series studies of the spin- 1 2 Heisenberg antiferromagnet at T = 0 : Magnon dispersion and structure factors journal May 2005
Elementary excitations for the two-dimensional quantum Heisenberg antiferromagnet journal August 1992
Quantum renormalization of high-energy excitations in the 2D Heisenberg model journal June 2000
High-Energy Magnon Dispersion and Multimagnon Continuum in the Two-Dimensional Heisenberg Antiferromagnet journal January 2001
Quantum Effects in a Weakly Frustrated S = 1 / 2 Two-Dimensional Heisenberg Antiferromagnet in an Applied Magnetic Field journal May 2009
The exact correlation length of the antiferromagnetic d=2+1 Heisenberg model at low temperatures journal October 1991
Spin wave excitations in the tetragonal double perovskite Sr 2 CuWO 6 journal August 2016
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions journal January 1995
Transition metal compounds journal December 1976
High-Energy Magnon Dispersion and Multimagnon Continuum in the Two-Dimensional Heisenberg Antiferromagnet text January 2001
Orbital reconstruction in nonpolar tetravalent transition-metal oxide layers null January 2015
Quantum effects in a weakly-frustrated S=1/2 two-dimensional Heisenberg antiferromagnet in an applied magnetic field text January 2009
Eighth-order high-temperature expansion for general Heisenberg Hamiltonians text January 2011
Correlated quantum phenomena in the strong spin-orbit regime text January 2013
Kitaev interactions between j=1/2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations text January 2013
Strong Suppression of Magnetic Ordering in an S = 1/2 Square-Lattice Heisenberg Antiferromagnet Sr2CuTeO6 text January 2014
High-energy magnon dispersion and multi-magnon continuum in the two-dimensional Heisenberg antiferromagnet text January 2000
Further Series Studies of the Spin-1/2 Heisenberg Antiferromagnet at T=0: Magnon Dispersion and Structure Factors text January 2004

Cited By (9)

Spin-liquid-like state in a spin-1/2 square-lattice antiferromagnet perovskite induced by d10–d0 cation mixing journal March 2018
Magnetic oxygen stored in quasi-1D form within BaAl2O4 lattice journal October 2019
Calculating critical temperatures for ferromagnetic order in two-dimensional materials journal December 2018
Assessing the performance of the random phase approximation for exchange and superexchange coupling constants in magnetic crystalline solids journal September 2017
Valence-bond-glass state with a singlet gap in the spin- 1 2 square-lattice random J 1 J 2 Heisenberg antiferromagnet Sr 2 CuTe 1 x W x O 6 journal August 2018
Assessing the performance of the Random Phase Approximation for exchange and superexchange coupling constants in magnetic crystalline solids text January 2017
Spin-liquid-like state in a spin-1/2 square-lattice antiferromagnet perovskite induced by $d^{10}$-$d^0$ cation mixing text January 2018
Calculating critical temperatures for ferromagnetic order in two-dimensional materials text January 2018
Magnetic interactions in the $S = 1/2$ square-lattice antiferromagnets Ba$_2$CuTeO$_6$ and Ba$_2$CuWO$_6$: parent phases of a possible spin liquid text January 2018

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