Quantum Monte Carlo study of low-dimensional magnetic system

Муртазаев, А. К.; Magomedov, M. A.

doi:10.1016/j.jmmm.2005.10.219

Journal of Magnetism and Magnetic Materials

2006

DOI: 10.1016/j.jmmm.2005.10.219

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Quantum Monte Carlo study of low-dimensional magnetic system

А. К. Муртазаев

M. A. Magomedov

Abstract: Monte Carlo simulations are performed for the S = ½ XY and ferroand antiferromagnetic Heisenberg model in two dimensions using the loop algorithm. Thermodynamic properties of all these models are investigated in wide temperature range. The energy, specific heat, susceptibility and other parameters are given as function of temperature and the Trotter number. The comparison of calculated thermodynamic quantities with theoretical and with experimental data are given. It is shown that our results are in good agree… Show more

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Cited by 3 publications

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Alternating Spin Chains: Controlled Assembly from Bimetallic Building Blocks and QMC Simulation of Spin Correlation

Demeshko¹,

Leibeling²,

Dechert³

et al. 2007

ChemPhysChem

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By using the compartmental dinucleating pyrazolate ligand HL, dinickel(II) complexes [LNi2(micro-N3)(acetone)2]X2 (1: X = CIO4; 2: X = BPh4) and tetranickel(II) complex [{LNi2(micro-N3)(MeOH)2](CI04)4 (3) have been prepared and structurally characterized. Complexes 1 and 2 differ in the torsion along the bridging micro-1,3-azide moiety, while the azido ligands in 3 adopt an unusual micro-1,1,3 bridging mode to connect the two subunits. All three complexes show overall antiferromagnetic coupling and an S = 0 ground state, but the torsion along the azide moiety is a determining factor for the coupling strength. Compounds 1 and 2 serve as preorganized building blocks for the controlled synthesis of alternating 1D polymeric structures 4-6 by replacement of their labile acetone ligands by additional azido ligands. Due to the modular synthetic approach, 4-6 can be described as Heisenberg antiferromagnetic systems with inherent bond alternation (HABA), whereby the organic ligand framework ensures that the individual nickel/azido chains are well isolated in the crystal lattice. Like their precursors, 4-6 are mainly distinguished by torsion along the micro-1,3-azido bridges, both within and between the bimetallic constituents. Magnetic measurements confirm an overall 5 = 0 ground state for 4-6, and coupling parameters have been deduced from quantum Monte Carlo simulations. The two J values for the alternating 1D chains can be clearly assigned on the basis of the magnetostructural correlations established for the bimetallic building blocks. The alternation ratio gamma = J2J1(-1) places the three new systems in the HABA regime for a singlet-dimer ground state.

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Alternating Spin Chains: Controlled Assembly from Bimetallic Building Blocks and QMC Simulation of Spin Correlation

Demeshko¹,

Leibeling²,

Dechert³

et al. 2007

ChemPhysChem

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Thermodynamic, critical properties and phase transitions of the Ising model on a square lattice with competing interactions

Ramazanov

Муртазаев

Magomedov

2016

Solid State Communications

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Targeted self-assembly and quantum Monte Carlo magnetic study of an alternating nickel(ii) 1D coordination polymer composed of highly preorganized binuclear tectons

Nie¹,

Demeshko²,

Fuchs³

et al. 2008

Dalton Trans.

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A pyrazolate-based binucleating ligand HL with pyridyl groups in the chelate arms has been used to synthesize the dinickel(II) complex [LNi2(N3)(MeOH)2](ClO4)2 (1) and the corresponding 1D polymeric [LNi2(mu-N3)2]n(NO3)n (2) depending on the amount of NaN3 added. X-Ray crystallography shows that structural parameters of the (LNi2(N3)) units are very similar in both compounds. This is ascribed to pi-pi stacking between the pyridyl rings that leads to rigidification of the framework and a fixed cis-orientation of the remaining coordination sites, which are filled by MeOH molecules in or by a mu1,3-bridging azide that connects the subunits in 2. Variable-temperature magnetic measurements reveal strong antiferromagnetic coupling with parameters g = 2.21 and J = -60.7 cm(-1) for compound 1. Magnetic data for the extended chain 2 have been analyzed by Quantum Monte Carlo (QMC) simulations to give g = 2.34, J1 = -55 cm(-1), and J2 = -12 cm(-1). The known J value for finally allows unambiguous assignment of J1 to the intrasubunit coupling within each bimetallic chain constituent. The alternation ratio gamma = J2/J1 signifies a singlet-dimer ground state of the new 1D polymer 2.

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Quantum Monte Carlo study of low-dimensional magnetic system

Cited by 3 publications

References 7 publications

Alternating Spin Chains: Controlled Assembly from Bimetallic Building Blocks and QMC Simulation of Spin Correlation

Alternating Spin Chains: Controlled Assembly from Bimetallic Building Blocks and QMC Simulation of Spin Correlation

Thermodynamic, critical properties and phase transitions of the Ising model on a square lattice with competing interactions

Targeted self-assembly and quantum Monte Carlo magnetic study of an alternating nickel(ii) 1D coordination polymer composed of highly preorganized binuclear tectons

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