skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1434569
Grant/Contract Number:  
AC02-98CH10886; AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 14; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Cliffe, Matthew J., Lee, Jeongjae, Paddison, Joseph A. M., Schott, Sam, Mukherjee, Paromita, Gaultois, Michael W., Manuel, Pascal, Sirringhaus, Henning, Dutton, Siân E., and Grey, Clare P. Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.144421.
Cliffe, Matthew J., Lee, Jeongjae, Paddison, Joseph A. M., Schott, Sam, Mukherjee, Paromita, Gaultois, Michael W., Manuel, Pascal, Sirringhaus, Henning, Dutton, Siân E., & Grey, Clare P. Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material. United States. doi:10.1103/PhysRevB.97.144421.
Cliffe, Matthew J., Lee, Jeongjae, Paddison, Joseph A. M., Schott, Sam, Mukherjee, Paromita, Gaultois, Michael W., Manuel, Pascal, Sirringhaus, Henning, Dutton, Siân E., and Grey, Clare P. Wed . "Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material". United States. doi:10.1103/PhysRevB.97.144421.
@article{osti_1434569,
title = {Low-dimensional quantum magnetism in Cu ( NCS ) 2 : A molecular framework material},
author = {Cliffe, Matthew J. and Lee, Jeongjae and Paddison, Joseph A. M. and Schott, Sam and Mukherjee, Paromita and Gaultois, Michael W. and Manuel, Pascal and Sirringhaus, Henning and Dutton, Siân E. and Grey, Clare P.},
abstractNote = {},
doi = {10.1103/PhysRevB.97.144421},
journal = {Physical Review B},
number = 14,
volume = 97,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.97.144421

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Temperature Dependence of 207 Pb MAS Spectra of Solid Lead Nitrate. An Accurate, Sensitive Thermometer for Variable-Temperature MAS
journal, October 1995

  • Bielecki, Anthony; Burum, Douglas P.
  • Journal of Magnetic Resonance, Series A, Vol. 116, Issue 2
  • DOI: 10.1006/jmra.1995.0010

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Correlations, spin dynamics, defects: the highly frustrated kagomé bilayer
journal, August 2005

  • Bono, D.; Limot, L.; Mendels, P.
  • Low Temperature Physics, Vol. 31, Issue 8
  • DOI: 10.1063/1.2008131

Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments
journal, November 2014

  • Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
  • DOI: 10.1016/j.nima.2014.07.029

Thermodynamics of the Spin- 1 / 2 Antiferromagnetic Uniform Heisenberg Chain
journal, May 2000


Magnetic ordering in the frustrated Heisenberg chain system cupric chloride CuCl 2
journal, July 2009


Structural diversity and magnetic properties of thiocyanate copper(II) complexes
journal, March 2013


Structure cristalline et moléculaire du thiocyanate mercurique
journal, April 1972

  • Beauchamp, A. L.; Goutier, D.
  • Canadian Journal of Chemistry, Vol. 50, Issue 7
  • DOI: 10.1139/v72-153

Two-dimensional spin- 1 2 rectangular Heisenberg antiferromagnets: Simulation and experiment
journal, September 2011


Review: A gentle introduction to magnetism: units, fields, theory, and experiment
journal, February 2014


Diamagnetic Corrections and Pascal's Constants
journal, April 2008

  • Bain, Gordon A.; Berry, John F.
  • Journal of Chemical Education, Vol. 85, Issue 4
  • DOI: 10.1021/ed085p532

Synthesis, crystal structure, and magnetic properties of (.mu.-bipyrimidine)(cyanato)copper(II) and -(thiocyanato)copper(II) complexes
journal, March 1993

  • Julve, Miguel; Verdaguer, Michel; De Munno, Giovanni
  • Inorganic Chemistry, Vol. 32, Issue 6
  • DOI: 10.1021/ic00058a008

Dimensionality Selection in a Molecule-Based Magnet
journal, February 2012


Specific heat capacity of Apiezon N high vacuum grease and of Duran borosilicate glass
journal, March 1999


Observation of the spin-Peierls transition in linear Cu 2 + (spin-1/2) chains in an inorganic compound CuGeO 3
journal, June 1993


The crystal structure of copper(I) thiocyanate and its relation to the crystal structure of copper(II) diammine dithiocyanate complex
journal, January 1976


Linear antiferromagnetism in copper bromide and copper chloride
journal, January 1964

  • Barraclough, C. G.; Ng, C. F.
  • Transactions of the Faraday Society, Vol. 60
  • DOI: 10.1039/tf9646000836

A room-temperature organometallic magnet based on Prussian blue
journal, December 1995

  • Ferlay, S.; Mallah, T.; Ouahès, R.
  • Nature, Vol. 378, Issue 6558
  • DOI: 10.1038/378701a0

Unit-cell refinement from powder diffraction scans
journal, December 1981


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

  • Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
  • Physical Review B, Vol. 57, Issue 3, p. 1505-1509
  • DOI: 10.1103/PhysRevB.57.1505

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials
journal, April 2013

  • Middlemiss, Derek S.; Ilott, Andrew J.; Clément, Raphaële J.
  • Chemistry of Materials, Vol. 25, Issue 9
  • DOI: 10.1021/cm400201t

[Cu(HF2)(pyz)2]BF4 (pyz = pyrazine): long-range magnetic ordering in a pseudo-cubic coordination polymer comprised of bridging HF2? and pyrazine ligands
journal, January 2006

  • Manson, Jamie L.; Conner, Marianne M.; Schlueter, John A.
  • Chemical Communications, Issue 47
  • DOI: 10.1039/b608791d

Spin-flop transition in uniaxial antiferromagnets: Magnetic phases, reorientation effects, and multidomain states
journal, March 2007


A Homoleptic Copper(II)−Thiocyanato Linear Chain
journal, May 1999

  • White, Christopher A.; Yap, Glenn P. A.; Raju, N. P.
  • Inorganic Chemistry, Vol. 38, Issue 11
  • DOI: 10.1021/ic990083o

Spin order and dynamics in the diamond-lattice Heisenberg antiferromagnets CuRh 2 O 4 and CoRh 2 O 4
journal, August 2017


Ferroelectric Transition Induced by the Incommensurate Magnetic Ordering in LiCuVO 4
journal, February 2007

  • Naito, Yutaka; Sato, Kenji; Yasui, Yukio
  • Journal of the Physical Society of Japan, Vol. 76, Issue 2
  • DOI: 10.1143/JPSJ.76.023708

Spin-Peierls transitions in magnetic donor-acceptor compounds of tetrathiafulvalene (TTF) with bisdithiolene metal complexes
journal, October 1976


The Role of Order–Disorder Transitions in the Quest for Molecular Multiferroics: Structural and Magnetic Neutron Studies of a Mixed Valence Iron(II)–Iron(III) Formate Framework
journal, November 2012

  • Cañadillas-Delgado, Laura; Fabelo, Oscar; Rodríguez-Velamazán, J. Alberto
  • Journal of the American Chemical Society, Vol. 134, Issue 48
  • DOI: 10.1021/ja3082457

Designing Kitaev Spin Liquids in Metal-Organic Frameworks
journal, August 2017


Crystalline, Mixed-Valence Manganese Analogue of Prussian Blue:  Magnetic, Spectroscopic, X-ray and Neutron Diffraction Studies
journal, December 2004

  • Franz, Patrick; Ambrus, Christina; Hauser, Andreas
  • Journal of the American Chemical Society, Vol. 126, Issue 50
  • DOI: 10.1021/ja0465451

Surprises on the Way from One- to Two-Dimensional Quantum Magnets: The Ladder Materials
journal, February 1996


Antiferromagnetism in a Family of S = 1 Square Lattice Coordination Polymers NiX 2 (pyz) 2 (X = Cl, Br, I, NCS; pyz = Pyrazine)
journal, March 2016


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Low-Temperature Properties of Silver
journal, March 1995

  • Smith, D. R.; Fickett, F. R.
  • Journal of Research of the National Institute of Standards and Technology, Vol. 100, Issue 2
  • DOI: 10.6028/jres.100.012

CuBr2 - A New Multiferroic Material with High Critical Temperature
journal, April 2012

  • Zhao, Li.; Hung, Tsu-Lien; Li, Ching-Chien
  • Advanced Materials, Vol. 24, Issue 18
  • DOI: 10.1002/adma.201200734

Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992

  • Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 97, Issue 4
  • DOI: 10.1063/1.463096

Magnetic ordering in the rutile molecular magnets M II [ N ( CN ) 2 ] 2 ( M = Ni , Co, Fe, Mn, Ni 0.5 Co 0.5 , and Ni 0.5 Fe 0.5 )
journal, April 2003


A 13 C and 15 N nuclear magnetic resonance study of solid ammonium thiocyanate
journal, May 1987

  • Dickson, Ross M.; McKinnon, Michael S.; Britten, James F.
  • Canadian Journal of Chemistry, Vol. 65, Issue 5
  • DOI: 10.1139/v87-159

Solid-State 199 Hg MAS NMR Studies of Mercury(II) Thiocyanate Complexes and Related Compounds. Crystal Structure of Hg(SeCN) 2
journal, April 1998

  • Bowmaker, Graham A.; Churakov, Andrei V.; Harris, Robin K.
  • Inorganic Chemistry, Vol. 37, Issue 8
  • DOI: 10.1021/ic9700112

Fractional spinon excitations in the quantum Heisenberg antiferromagnetic chain
journal, June 2013

  • Mourigal, Martin; Enderle, Mechthild; Klöpperpieper, Axel
  • Nature Physics, Vol. 9, Issue 7
  • DOI: 10.1038/nphys2652

Structural and magnetic behavior of a quasi-1D antiferromagnetic chain compound Cu(NCS) 2 (pyz)
journal, July 2003


ISODISPLACE : a web-based tool for exploring structural distortions
journal, July 2006

  • Campbell, Branton J.; Stokes, Harold T.; Tanner, David E.
  • Journal of Applied Crystallography, Vol. 39, Issue 4
  • DOI: 10.1107/S0021889806014075

Dynamics of Coupled Quantum Spin Chains
journal, September 1996


Critical exponents and equation of state of the three-dimensional Heisenberg universality class
journal, April 2002

  • Campostrini, Massimo; Hasenbusch, Martin; Pelissetto, Andrea
  • Physical Review B, Vol. 65, Issue 14
  • DOI: 10.1103/PhysRevB.65.144520

Thermal rearrangement in copper(II) thiocyanate
journal, January 1969

  • Hunter, J. A.; Massie, W. H. S.; Meiklejohn, J.
  • Inorganic and Nuclear Chemistry Letters, Vol. 5, Issue 1
  • DOI: 10.1016/0020-1650(69)80226-6

Linear response approach to the calculation of the effective interaction parameters in the LDA + U method
journal, January 2005


Dominant ferromagnetism in the spin-1/2 half-twist ladder 334 compounds, Ba 3 Cu 3 In 4 O 12 and Ba 3 Cu 3 Sc 4 O 12
journal, March 2012


Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study
journal, February 2016

  • Suárez, Javier Amaya; Plata, José J.; Márquez, Antonio M.
  • Theoretical Chemistry Accounts, Vol. 135, Issue 3
  • DOI: 10.1007/s00214-016-1832-x

Beiträge zur näheren Kenntniss der Schwefelcyanmetalle
journal, January 1838


The spin-½ Heisenberg antiferromagnet on a square lattice and its application to the cuprous oxides
journal, January 1991


Wish: The New Powder and Single Crystal Magnetic Diffractometer on the Second Target Station
journal, April 2011


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Temperature dependence of the crystal structure of α-AgSCN by powder neutron diffraction
journal, November 2007

  • Williams, Darrick J.; Daemen, L. L.; Vogel, S. C.
  • Journal of Applied Crystallography, Vol. 40, Issue 6
  • DOI: 10.1107/S0021889807048236

[N(CH3)4][Mn(N3)3]: A Compound with a Distorted Perovskite Structure through Azido Ligands
journal, January 1996

  • Mautner, Franz A.; Cortés, Roberto; Lezama, Luis
  • Angewandte Chemie International Edition in English, Vol. 35, Issue 1
  • DOI: 10.1002/anie.199600781

Searching beyond Gd for magnetocaloric frameworks: magnetic properties and interactions of the Ln(HCO 2 ) 3 series
journal, January 2015

  • Saines, Paul J.; Paddison, Joseph A. M.; Thygesen, Peter M. M.
  • Materials Horizons, Vol. 2, Issue 5
  • DOI: 10.1039/C5MH00113G

Fractional excitations in the square-lattice quantum antiferromagnet
journal, December 2014

  • Dalla Piazza, B.; Mourigal, M.; Christensen, N. B.
  • Nature Physics, Vol. 11, Issue 1
  • DOI: 10.1038/nphys3172

Reduction of Ordered Moment and Néel Temperature of Quasi-One-Dimensional Antiferromagnets Sr 2 CuO 3 and Ca 2 CuO 3
journal, March 1997


Intermediates in thermal decomposition of nickel(II) complexes: The crystal structures of Ni(SCN) 2 (NH 3 ) 2 and Ni(SCN) 2
journal, January 1982


Quantum Critical Transition Amplifies Magnetoelastic Coupling in Mn [ N ( CN ) 2 ] 2
journal, June 2013


L.—The action of water on cupric thiocyanate
journal, January 1916

  • Philip, James Charles; Bramley, Arthur
  • J. Chem. Soc., Trans., Vol. 109, Issue 0
  • DOI: 10.1039/CT9160900597

Quasi-one-dimensional spin chains in CuSiO3: an EPR study
journal, October 2002

  • Sichelschmidt, J.; Baenitz, M.; Geibel, C.
  • Applied Magnetic Resonance, Vol. 23, Issue 1
  • DOI: 10.1007/BF03166185

Structure and magnetism of coordination polymers containing dicyanamide and tricyanomethanide
journal, November 2003


Solid-state carbon-13 NMR characterization of the bonding mode of the thiocyanate ion in copper(I) complexes
journal, June 1982

  • Zumbulyadis, N.; Gysling, H. J.
  • Journal of the American Chemical Society, Vol. 104, Issue 11
  • DOI: 10.1021/ja00375a065

A systematic study of 25 Mg NMR in paramagnetic transition metal oxides: applications to Mg-ion battery materials
journal, January 2017

  • Lee, Jeongjae; Seymour, Ieuan D.; Pell, Andrew J.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 1
  • DOI: 10.1039/C6CP06338A

Extended Network Thiocyanate- and Tetracyanoethanide-Based First-Row Transition Metal Complexes
journal, August 2012

  • Shurdha, Endrit; Lapidus, Saul H.; Stephens, Peter W.
  • Inorganic Chemistry, Vol. 51, Issue 18
  • DOI: 10.1021/ic300804y

C RYSTAL14 : A program for the ab initio investigation of crystalline solids
journal, March 2014

  • Dovesi, Roberto; Orlando, Roberto; Erba, Alessandro
  • International Journal of Quantum Chemistry, Vol. 114, Issue 19
  • DOI: 10.1002/qua.24658

A profile refinement method for nuclear and magnetic structures
journal, June 1969


EasySpin, a comprehensive software package for spectral simulation and analysis in EPR
journal, January 2006


Pressure-induced enhancement of the magnetic anisotropy in Mn ( N ( CN ) 2 ) 2
journal, January 2015


Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31 P and 7 Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates
journal, December 2010

  • Kim, Jongsik; Middlemiss, Derek S.; Chernova, Natasha A.
  • Journal of the American Chemical Society, Vol. 132, Issue 47
  • DOI: 10.1021/ja102678r

Über Pseudohalogene (II.): 1. Der Knallsäure-Rest. 2. Das Gleichgewicht zwischen Jod, Selenocyan und den entsprechenden Silbersalzen. 3. Polypseudohalogenide
journal, November 1925

  • Birckenbach, Lothar; Kellermann, Karl
  • Berichte der deutschen chemischen Gesellschaft (A and B Series), Vol. 58, Issue 10
  • DOI: 10.1002/cber.19250581022

A Versatile Family of Interconvertible Microporous Chiral Molecular Frameworks:  The First Example of Ligand Control of Network Chirality
journal, May 2000

  • Kepert, C. J.; Prior, T. J.; Rosseinsky, M. J.
  • Journal of the American Chemical Society, Vol. 122, Issue 21
  • DOI: 10.1021/ja993814s

The p-type conduction mechanism in Cu2O: a first principles study
journal, January 2006

  • Nolan, Michael; Elliott, Simon D.
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 45
  • DOI: 10.1039/b611969g