Quasi-one-dimensional uniform spin-12 Heisenberg antiferromagnet KNaCuP2O7 probed by P31 and Na23 NMR

Guchhait, S.; Ding, Qing-Ping; Sahoo, M.; Giri, A.; Maji, S.; Furukawa, Y.; Nath, R.

doi:10.1103/physrevb.103.224415

Title: Quasi-one-dimensional uniform spin- $\frac{1}{2}$ Heisenberg antiferromagnet ${KNaCuP}_{2} O_{7}$ probed by ${}_{31}P$ and ${}_{23}{Na}$ NMR

Abstract

Here we present the structural and magnetic properties of ${KNaCuP}_{2} O_{7}$ investigated via x-ray diffraction, magnetization, specific heat, and ${}_{31}P$ and ${}_{23}{Na}$ NMR measurements and complementary electronic structure calculations. The temperature-dependent magnetic susceptibility and ${}_{31}P$ NMR shift could be modeled very well by the uniform spin- $\frac{1}{2}$ Heisenberg antiferromagnetic chain model with a nearest-neighbor interaction $J / k_{B} ≃ 58.7 K$ . The corresponding mapping using first-principles electronic structure calculations leads to $J^{DFT} / k_{B} ≃ 59 K$ with negligibly small interchain couplings, further confirming that the system is indeed a one-dimensional uniform spin- $\frac{1}{2}$ Heisenberg antiferromagnet. The diverging trend of NMR spin-lattice relaxation rates $({}_{31}{1 / T}_{1} and {}_{23}{1 / T}_{1})$ implies the onset of a magnetic long-range ordering at around $T_{N} ≃ 1 K$ . From the value of $T_{N}$ , the average interchain coupling is estimated to be $J^{'} / k_{B} ≃ 0.28 K$ . Moreover, the NMR spin-lattice relaxation rates show the dominant contributions from uniform $(q = 0)$ and staggered $(q = \pm π / a)$ spin fluctuations in the high- and low-temperature regimes, respectively, mimicking one-dimensionality of the spin lattice. We have also demonstrated that ${}_{31}{1 / T}_{1}$ in high temperatures varies linearly with $1 / \sqrt{H}$ , reflecting the effect of spin diffusion on the dynamic susceptibility. The temperature-dependent unit cell volume could be described well using the Debye approximation with a Debye temperature of $Θ_{D} ≃ 294 K$ , consistent with the heat capacity data.

Authors:

Guchhait, S. ^[1];

^[2]; Sahoo, M. ^[3]; Giri, A. ^[4]; Maji, S. ^[4];

^[2];

^[1]

Indian Institute of Science Education and Research, Thiruvananthapuram (India)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
University of Kerala, Kariavattom (India)
Indian Association for the Cultivation of Science, Kolkata (India)

Publication Date:: Mon Jun 14 00:00:00 EDT 2021

Research Org.:: Ames Lab., Ames, IA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Bhabha Atomic Research Center, India (BRNS); Science and Engineering Research Board, India (SERB)

OSTI Identifier:: 1798870

Report Number(s):: IS-J-10,519
Journal ID: ISSN 2469-9950; TRN: US2210761

Grant/Contract Number:: AC02-07CH11358; 37(3)/14/26/2017-BRNS; EMR/2016/005925

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 103; Journal Issue: 22; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; magnetic coupling; magnetic interactions; magnetic susceptibility

Citation Formats


                    Guchhait, S., Ding, Qing-Ping, Sahoo, M., Giri, A., Maji, S., Furukawa, Y., and Nath, R. Quasi-one-dimensional uniform spin-12 Heisenberg antiferromagnet KNaCuP2O7 probed by P31 and Na23 NMR.  United States: N. p., 2021. 
Web.  doi:10.1103/physrevb.103.224415.

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                    Guchhait, S., Ding, Qing-Ping, Sahoo, M., Giri, A., Maji, S., Furukawa, Y., & Nath, R. Quasi-one-dimensional uniform spin-12 Heisenberg antiferromagnet KNaCuP2O7 probed by P31 and Na23 NMR.  United States.  https://doi.org/10.1103/physrevb.103.224415

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                    Guchhait, S., Ding, Qing-Ping, Sahoo, M., Giri, A., Maji, S., Furukawa, Y., and Nath, R. Mon .  
"Quasi-one-dimensional uniform spin-12 Heisenberg antiferromagnet KNaCuP2O7 probed by P31 and Na23 NMR".  United States.  https://doi.org/10.1103/physrevb.103.224415.  https://www.osti.gov/servlets/purl/1798870.

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@article{osti_1798870,

  title        = {Quasi-one-dimensional uniform spin-12 Heisenberg antiferromagnet KNaCuP2O7 probed by P31 and Na23 NMR},

  author       = {Guchhait, S. and Ding, Qing-Ping and Sahoo, M. and Giri, A. and Maji, S. and Furukawa, Y. and Nath, R.},

  abstractNote = {Here we present the structural and magnetic properties of KNaCuP2O7 investigated via x-ray diffraction, magnetization, specific heat, and P31 and Na23 NMR measurements and complementary electronic structure calculations. The temperature-dependent magnetic susceptibility and P31 NMR shift could be modeled very well by the uniform spin-12 Heisenberg antiferromagnetic chain model with a nearest-neighbor interaction J/kB≃58.7K. The corresponding mapping using first-principles electronic structure calculations leads to JDFT/kB≃59K with negligibly small interchain couplings, further confirming that the system is indeed a one-dimensional uniform spin-12 Heisenberg antiferromagnet. The diverging trend of NMR spin-lattice relaxation rates (1/T131 and 1/T123) implies the onset of a magnetic long-range ordering at around TN≃1K. From the value of TN, the average interchain coupling is estimated to be J'/kB≃0.28K. Moreover, the NMR spin-lattice relaxation rates show the dominant contributions from uniform (q=0) and staggered (q=±π/a) spin fluctuations in the high- and low-temperature regimes, respectively, mimicking one-dimensionality of the spin lattice. We have also demonstrated that 1/T131 in high temperatures varies linearly with 1/H, reflecting the effect of spin diffusion on the dynamic susceptibility. The temperature-dependent unit cell volume could be described well using the Debye approximation with a Debye temperature of ΘD≃294K, consistent with the heat capacity data.},

  doi          = {10.1103/physrevb.103.224415},

  journal      = {Physical Review B},

  number       = 22,

  volume       = 103,

  place        = {United States},

  year         = {Mon Jun 14 00:00:00 EDT 2021},

  month        = {Mon Jun 14 00:00:00 EDT 2021}

}

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Title: Quasi-one-dimensional uniform spin- 1 2 Heisenberg antiferromagnet KNaCuP 2 O 7 probed by P 31 and Na 23 NMR

Abstract

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Quadrupolar spin-lattice relaxation in solids journal, February 1978

Competition between Helimagnetism and Commensurate Quantum Spin Correlations in LiCu 2 O 2 journal, April 2004

Nuclear Spin-Lattice Relaxation in Dilute Paramagnetic Sapphire journal, August 1962

Ab initiomolecular dynamics for liquid metals journal, January 1993

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The Crystal Structure of α- and β-Na2CuP2O7 journal, November 1995

Magnetic susceptibility and low-temperature structure of the linear chain cuprate Sr 2 CuO 3 journal, March 1995

Synthesis and structural characterization of 2 Dioxane ⋅ 2 H 2 O ⋅ CuCl 2 : Metal-organic compound with Heisenberg antiferromagnetic S = 1 2 chains journal, October 2009

Bethe-ansatz study of the low-temperature thermodynamics of an open Heisenberg chain journal, June 2004

Multiple magnetic transitions in the spin- 1 2 chain antiferromagnet SrCuTe 2 O 6 journal, June 2015

Frustrated spin chain physics near the Majumdar-Ghosh point in szenicsite Cu 3 ( MoO 4 ) ( OH ) 4 journal, January 2017

NMR relaxation rates for the spin-1/2 Heisenberg chain journal, October 1995

Calculation of Neel temperature for S = 1 / 2 Heisenberg quasi-one-dimensional antiferromagnets journal, March 2000

Nuclear Magnetic Relaxation in Antiferromagnetics journal, July 1956

Sr 2 Cu ( P O 4 ) 2 : A real material realization of the one-dimensional nearest neighbor Heisenberg chain journal, November 2006

Crystal structure of KNaCuP 2 O 7 , a new member of the diphosphate family journal, January 2018

O 17 NMR Study of q = 0 Spin Excitations in a Nearly Ideal S = 1 2 1D Heisenberg Antiferromagnet, Sr 2 CuO 3 , up to 800 K journal, November 2001

The effect of temperature and pressure on the crystal structure of piperidine journal, April 2015

Study of one-dimensional nature of S = 1 ∕ 2 ( Sr , Ba ) 2 Cu ( P O 4 ) 2 and Ba Cu P 2 O 7 via P 31 NMR journal, May 2005

High-temperature spin dynamics in the one-dimensional Heisenberg system ( C H 3 ) 4 NMn Cl 3 (TMMC): Spin diffusion, intra- and interchain cutoff effects journal, May 1976

Electronic states and magnetic properties of edge-sharing Cu-O chains journal, March 1998

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Frustration of square cupola in Sr(TiO) Cu 4 ( PO 4 ) 4 journal, May 2018

A comparative study of electronic, structural, and magnetic properties of α -, β -, and γ − Cu 2 V 2 O 7 journal, February 2017

31 P NMR study of Na 2 CuP 2 O 7 : an S = 1/2 two dimensional Heisenberg antiferromagnetic system journal, April 2006

Boundary Susceptibility in the Spin- 1 / 2 Chain: Curie-Like Behavior without Magnetic Impurities journal, January 2004

NMR relaxation in half-integer antiferromagnetic spin chains journal, November 1994

Thermodynamics of spin S = 1 / 2 antiferromagnetic uniform and alternating-exchange Heisenberg chains journal, April 2000

Helicoidal magnetic order in the spin-chain compound NaCu 2 O 2 journal, April 2005

Susceptibility of the spin 1/2 Heisenberg antiferromagnetic chain journal, July 1994

Electronic and magnetic properties of K 2 Cu P 2 O 7 : A model S = 1 2 Heisenberg chain system journal, April 2008

Dynamics in the S = 1 / 2 One-Dimensional Antiferromagnet Sr 2 CuO 3 via 63 Cu NMR journal, June 1996

Predicting the spin-lattice order of frustrated systems from first principles journal, December 2011

NMR, magnetization, and heat capacity studies of the uniform spin- 1 2 chain compound Bi 6 V 3 O 16 journal, September 2019

Characterization of a quasi-one-dimensional spin-1/2 magnet which is gapless and paramagnetic for g μ B H ≲ J and k B T ≪ J journal, January 1999

Experimental study of high-temperature spin dynamics in one-dimensional Heisenberg paramagnets journal, March 1974

Title: Quasi-one-dimensional uniform spin- $\frac{1}{2}$ Heisenberg antiferromagnet ${KNaCuP}_{2} O_{7}$ probed by ${}_{31}P$ and ${}_{23}{Na}$ NMR

Generalized Gradient Approximation Made Simple
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Long-range superexchange in Cu $_{2} A_{2}$ O $_{7}$ ( $A =$ P, As, V) as a key element of the microscopic magnetic model
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Chiral Order and Electromagnetic Dynamics in One-Dimensional Multiferroic Cuprates
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The spin-1/2 Heisenberg chain: thermodynamics, quantum criticality and spin-Peierls exponents
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Proton spin-lattice relaxation in TMMC [ ${(C H_{3})}_{4}$ NMn ${Cl}_{3}$ ]
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Electronic structure and magnetic properties of the linear chain cuprates ${Sr}_{2} {CuO}_{3}$ and ${Ca}_{2} {CuO}_{3}$
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Magnetic model for $A_{2}$ CuP $_{2}$ O $_{7}$ ( $A = Na$ , Li): One-dimensional versus two-dimensional behavior
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Magnetization Curve at Zero Temperature for the Antiferromagnetic Heisenberg Linear Chain
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Thermodynamics of the Spin- $1 / 2$ Antiferromagnetic Uniform Heisenberg Chain
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Electronic structure of spin- $\frac{1}{2}$ Heisenberg antiferromagnetic systems: ${Ba}_{2} Cu {(P O_{4})}_{2}$ and ${Sr}_{2} Cu {(P O_{4})}_{2}$
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Projector augmented-wave method
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An updated version of wannier90: A tool for obtaining maximally-localised Wannier functions
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Structure, thermal and magnetic characterization of hydrothermal synthesized Li2CuP2O7 crystals
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Dynamics in the $S = 1$ One-Dimensional Antiferromagnet AgV $P_{2}$ $S_{6}$ via $^{31}$ P and $^{51}$ V NMR
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Hindered magnetic order from mixed dimensionalities in ${CuP}_{2} O_{6}$
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The ALPS project release 2.0: open source software for strongly correlated systems
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Magnetic Susceptibility of Ideal Spin 1 $/$ 2 Heisenberg Antiferromagnetic Chain Systems, ${Sr}_{2} {CuO}_{3}$ and ${SrCuO}_{2}$
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The Effect of Electron-Electron Interaction on the Nuclear Spin Relaxation in Metals
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Short-Range and Long-Range Magnetic Ordering in SrCuP ₂ O ₇ and PbCuP ₂ O ₇
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Observation of the spin-Peierls transition in linear ${Cu}^{2 +}$ (spin-1/2) chains in an inorganic compound ${CuGeO}_{3}$
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Recent advances in magnetic structure determination by neutron powder diffraction
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Frustrated Cuprate Route from Antiferromagnetic to Ferromagnetic Spin- $\frac{1}{2}$ Heisenberg Chains: ${Li}_{2} {ZrCuO}_{4}$ as a Missing Link near the Quantum Critical Point
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From ultrasoft pseudopotentials to the projector augmented-wave method
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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Cluster Algorithms for General- $S$ Quantum Spin Systems
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Quadrupolar spin-lattice relaxation in solids
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Competition between Helimagnetism and Commensurate Quantum Spin Correlations in ${LiCu}_{2} O_{2}$
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Nuclear Spin-Lattice Relaxation in Dilute Paramagnetic Sapphire
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Ab initiomolecular dynamics for liquid metals
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Quasi-one-dimensional magnetism in the spin- $\frac{1}{2}$ antiferromagnet ${BaNa}_{2} Cu {({VO}_{4})}_{2}$
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High-field NMR of the quasi-one-dimensional antiferromagnet LiCuVO $_{4}$
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Spin fluctuations in S= double-linear-chain γ- ${LiV}_{2}$ $O_{5}$ studied by ${}^{7}{Li}$ NMR
journal, May 1997

Synthesis and crystal structure of K2CuP2O7
journal, May 1995

The Crystal Structure of α- and β-Na2CuP2O7
journal, November 1995

Magnetic susceptibility and low-temperature structure of the linear chain cuprate ${Sr}_{2}$ ${CuO}_{3}$
journal, March 1995

Synthesis and structural characterization of $2 Dioxane \cdot 2 H_{2} O \cdot {CuCl}_{2}$ : Metal-organic compound with Heisenberg antiferromagnetic $S = \frac{1}{2}$ chains
journal, October 2009

Bethe-ansatz study of the low-temperature thermodynamics of an open Heisenberg chain
journal, June 2004

Multiple magnetic transitions in the spin- $\frac{1}{2}$ chain antiferromagnet ${SrCuTe}_{2} O_{6}$
journal, June 2015

Frustrated spin chain physics near the Majumdar-Ghosh point in szenicsite ${Cu}_{3} ({MoO}_{4}) (OH)_{4}$
journal, January 2017

NMR relaxation rates for the spin-1/2 Heisenberg chain
journal, October 1995

Calculation of Neel temperature for $S = 1 / 2$ Heisenberg quasi-one-dimensional antiferromagnets
journal, March 2000

Nuclear Magnetic Relaxation in Antiferromagnetics
journal, July 1956

${Sr}_{2} Cu {(P O_{4})}_{2}$ : A real material realization of the one-dimensional nearest neighbor Heisenberg chain
journal, November 2006

Crystal structure of KNaCuP ₂ O ₇ , a new member of the diphosphate family
journal, January 2018

${}^{17}O$ NMR Study of $q = 0$ Spin Excitations in a Nearly Ideal $S = \frac{1}{2}$ 1D Heisenberg Antiferromagnet, ${Sr}_{2} {CuO}_{3}$ , up to 800 K
journal, November 2001

The effect of temperature and pressure on the crystal structure of piperidine
journal, April 2015

Study of one-dimensional nature of $S = 1 ∕ 2$ ${(Sr, Ba)}_{2} Cu {(P O_{4})}_{2}$ and $Ba Cu P_{2} O_{7}$ via ${}^{31}P$ NMR
journal, May 2005

High-temperature spin dynamics in the one-dimensional Heisenberg system ${(C H_{3})}_{4}$ NMn ${Cl}_{3}$ (TMMC): Spin diffusion, intra- and interchain cutoff effects
journal, May 1976

Electronic states and magnetic properties of edge-sharing Cu-O chains
journal, March 1998

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Frustration of square cupola in Sr(TiO) ${Cu}_{4} ({PO}_{4})_{4}$
journal, May 2018

A comparative study of electronic, structural, and magnetic properties of $α$ -, $β$ -, and $γ - {Cu}_{2} V_{2} O_{7}$
journal, February 2017

³¹ P NMR study of Na ₂ CuP ₂ O ₇ : an S = 1/2 two dimensional Heisenberg antiferromagnetic system
journal, April 2006

Boundary Susceptibility in the Spin- $1 / 2$ Chain: Curie-Like Behavior without Magnetic Impurities
journal, January 2004

NMR relaxation in half-integer antiferromagnetic spin chains
journal, November 1994

Thermodynamics of spin $S = 1 / 2$ antiferromagnetic uniform and alternating-exchange Heisenberg chains
journal, April 2000

Helicoidal magnetic order in the spin-chain compound ${NaCu}_{2} O_{2}$
journal, April 2005

Susceptibility of the spin 1/2 Heisenberg antiferromagnetic chain
journal, July 1994

Electronic and magnetic properties of $K_{2} Cu P_{2} O_{7}$ : A model $S = \frac{1}{2}$ Heisenberg chain system
journal, April 2008

Dynamics in the S = 1 / 2 One-Dimensional Antiferromagnet Sr 2 CuO 3 via 63 Cu NMR
journal, June 1996

Predicting the spin-lattice order of frustrated systems from first principles
journal, December 2011

NMR, magnetization, and heat capacity studies of the uniform spin- $\frac{1}{2}$ chain compound ${Bi}_{6} V_{3} O_{16}$
journal, September 2019

Characterization of a quasi-one-dimensional spin-1/2 magnet which is gapless and paramagnetic for $g μ_{B} H ≲ J$ and $k_{B} T ≪ J$
journal, January 1999

Experimental study of high-temperature spin dynamics in one-dimensional Heisenberg paramagnets
journal, March 1974