One-dimensional magnetism in a facile spin 1/2 Heisenberg antiferromagnet with a low saturation field

C, Sharath Kumar; Sebastian, Amal; Athira, S; Singh, Ranjit; Kakarlamudi, Akhil Chakravarthy; Alex, Andrews P.; Reddy, Sivaranjana; Jaiswal‐Nagar, D.

doi:10.1039/d2ce00331g

Cited by 2 publications

(2 citation statements)

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“…The structure of copper acetate was confirmed with single crystal x-ray diffraction. Fourier transform infrared spectroscopy and Raman spectroscopy was done to identify the prominent relevant bonds in the structure that were confirmed by density functional theory calculations employing a mixed basis having a metal centre and an organic part [31,32]. Further, delocalisation index was calculated for different bonds and it was found that the delocalisation index value for direct Cu-Cu bonds was much lower than other bonds implying that the probability of direct Cu-Cu exchange in copper acetate is quite small.…”

Section: Introductionmentioning

confidence: 95%

“…DFT calculations have been done on the crystal for geometric optimisation and simulation of Raman and IR spectrum by Becke three-parameter Lee Yang Parr functional correlation, a well-known functional in DFT for calculating exchange-correlation energy [38,39]. To correctly incorporate the effect of a metal centre (Cu 2+ ) and organic ligands (oxalate and acetate), we used a dual basis, with LANL2DZ for the metal centre and 6-311++G(d,p) [40][41][42] for the rest of the atoms (organic part) [31,32,43,44]. The above choice of functional and basis set was made since they are routinely used to describe metal-organic crystals and are additionally less computationally intensive [45,46].…”

Section: Computational Detailsmentioning

confidence: 99%

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Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Athira,

L L Silva,

Nag

et al. 2023

New J. Phys.

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In this paper, we used a theoretical measure known as distance between the states, $\mathcal{E}(\rho_e)$, to determine the bipartite entanglement of a one dimensional magnetic dimer system. The calculation was compared with the well-known entanglement measure, concurrence, and found to be the same. $\mathcal{E}(\rho_e)$ was, then, expressed in terms of two thermodynamic quantities, namely, magnetic susceptibility and specific heat. Experimental verification of temperature variation of the bipartite entanglement measure in terms of magnetic susceptibility and specific heat was done on single crystals of copper acetate-an excellent one dimensional dimer system. The results showed the existence of bipartite entanglement till temperatures as high as room temperature! Large sized single crystals of copper acetate were grown by a new evaporation technique and characterised by TGA, IR and Raman spectroscopy measurements. Density functional theory calculations were done to calculate the delocalisation index which showed much lower values of $\delta(Cu,Cu)$ than other bonds, implying that the probability of direct Cu-Cu exchange in copper acetate is very small. Band structure calculations revealed the presence of flat bands at the Fermi level implying very weak intermolecular interactions in copper acetate.

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Section: Introductionmentioning

confidence: 95%

Section: Computational Detailsmentioning

confidence: 99%

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Athira,

L L Silva,

Nag

et al. 2023

New J. Phys.

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Tomonaga–Luttinger liquid and quantum criticality in spin-12 antiferromagnetic Heisenberg chain C14H18CuN4O10 via Wilson ratio

Channarayappa,

Kumar,

Vidhyadhiraja

et al. 2024

PNAS Nexus

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The ground state of a one-dimensional spin-½ uniform antiferromagnetic Heisenberg chain (AfHc) is a Tomonaga-Luttinger liquid which is quantum-critical with respect to applied magnetic fields upto a saturation field μ0 Hs beyond which it transforms to a fully polarised state. Wilson ratio has been predicted to be a good indicator for demarcating these phases [Phys. Rev. B 96, 220401 (2017)]. From detailed temperature and magnetic field dependent magnetisation, magnetic susceptibility and specific heat measurements in a metalorganic complex and comparisons with field theory and quantum transfer matrix method calculations, the complex was found to be a very good realisation of a spin-½ AfHc. Wilson ratio obtained from experimentally obtained magnetic susceptibility and magnetic contribution of specific heat values was used to map the magnetic phase diagram of the uniform spin-½ AfHc over large regions of phase space demarcating Tomonaga-Luttinger liquid, saturation field quantum critical, and fully polarised states. Luttinger parameter and spinon velocity were found to match very well with the values predicted from conformal field theory.

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One-dimensional magnetism in a facile spin 1/2 Heisenberg antiferromagnet with a low saturation field

Abstract: This work reports the synthesis, structure and magnetic properties of the single crystal of a facile spin 1/2 one dimensional Heisenberg antiferromagnet bis(4-aminopyridinium) bis(oxalato)cuprate(II) dihydrate, (C5H7N2)2[Cu(C2O4)2].2H2O. Single crystals of large...

Cited by 2 publications

References 54 publications

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Bipartite entanglement via distance between the states in a one dimensional spin 1/2 dimer copper acetate monohydrate

Tomonaga–Luttinger liquid and quantum criticality in spin-12 antiferromagnetic Heisenberg chain C14H18CuN4O10 via Wilson ratio

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