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Physical review. B./Physical review. B

Magnetic modeling and effect of biaxial strain on the Haldane chain compound SrNi2V2O8

Kartik Samanta, Satyaki Kar, Tanusri Saha‐Dasgupta

Published Jun 6, 2016• 3 citations
Publisher

Abstract

Using combination of first-principles density-functional theory and quantum Monte Carlo technique we study the magnetic behavior of $S=1$ spin chain compound ${\mathrm{SrNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}$. The magnetic model, derived in a first-principles Wannier function basis, shows the presence of finite next-neighbor intrachain coupling, in addition to interchain couplings, thereby deviating from the ideal Haldane chain description. The computed single-ion anisotropy turns out to be of easy axis type and of appreciable magnitude. Solution of the first-principles derived spin model confirms the spin-gapped ground state of the compound. The spin gap is found to close at a critical value of magnetic field, which is estimated to be much reduced compared to that of an ideal Haldane chain. Our study highlights the effectiveness of the next-nearest-neighbor intrachain coupling in reducing the spin gap from the ideal Haldane chain limit. Further study on the effect of biaxial strain on the magnetic behavior predicts that the application of tensile strain should enable the closing of the spin gap in the ground state.

DOI
10.1103/physrevb.93.224404

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Using combination of first-principles density-functional theory and quantum Monte Carlo technique we study the magnetic behavior of S=1S=1S=1 spin chain compound SrNi2V2O8{\mathrm{SrNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}SrNi2​V2​O8​. The magnetic model, derived in a first-principles Wannier function basis, shows the presence of finite next-neighbor intrachain coupling, in addition to interchain couplings, thereby deviating from the ideal Haldane chain description. The computed single-ion anisotropy turns out to be of easy axis type and of appreciable magnitude. Solution of the first-principles derived spin model confirms the spin-gapped ground state of the compound. The spin gap is found to close at a critical value of magnetic field, which is estimated to be much reduced compared to that of an ideal Haldane chain. Our study highlights the effectiveness of the next-nearest-neighbor intrachain coupling in reducing the spin gap from the ideal Haldane chain limit. Further study on the effect of biaxial strain on the magnetic behavior predicts that the application of tensile strain should enable the closing of the spin gap in the ground state.
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Employing first-principles modeling and many-body methods, the magnetic properties of the spin-1/2 chain compound NaVOPO4{\mathrm{NaVOPO}}_{4}NaVOPO4​ are explored. The extensive first-principles calculations establish an intricate three-dimensionally-coupled model that consists of weakly alternating $J\ensuremath{-}{J}^{\ensuremath{'}}$ antiferromagnetic chains running along cris-cross directions between two consecutive ababab planes, connected via two subleading couplings: a ferromagnetic exchange along the ccc direction (Jc{J}_{c}Jc​) and a weaker antiferromagnetic exchange (Ja{J}_{a}Ja​) along the body-diagonal direction. The exact diagonalization and density matrix renormalized group study has been carried out on a two-dimensional spin model with $J\ensuremath{-}{J}^{\ensuremath{'}}\ensuremath{-}{J}_{c}$ and effective Jd{J}_{d}Jd​ couplings, constructed based on the full model, for numerical ease. The ${J}_{c}\ensuremath{-}{J}_{d}$ phase diagram is found to host a disorder phase with a finite spin gap for comparable values of Jc{J}_{c}Jc​ and Jd{J}_{d}Jd​, arising out of the competing nature of these two interactions, other than two ordered phases. The calculated thermodynamic properties of this model provide a fair description of experimentally measured data. The predominant manifestation of Jc{J}_{c}Jc​ and Jd{J}_{d}Jd​ in the disorder phase happens in the stabilization of a multimagnon condensed phase upon gap closing by application of an external magnetic field. We further explore the effect of tensile uniaxial strain, which is found to drive the system from a gapful to a gapless ground state.
Using Wannier function formulation and total energy calculations by first-principles density functional theory (DFT), we derive the underlying spin model of a recently synthesized compound, Cs2CuAl4O8{\mathrm{Cs}}_{2}{\mathrm{CuAl}}_{4}{\mathrm{O}}_{8}Cs2​CuAl4​O8​, having zeolitelike network structure. The computed magnetic interactions show that the interchain Cu-Cu interactions are negligibly small compared to intrachain Cu-Cu interactions, thus characterizing Cs2CuAl4O8{\mathrm{Cs}}_{2}{\mathrm{CuAl}}_{4}{\mathrm{O}}_{8}Cs2​CuAl4​O8​ as a prototypical one-dimensional (1D) spin-12\frac{1}{2}21​ system. Interestingly, the DFT-derived 1D spin model features a combination of alternating ferromagnetic-antiferromagnetic interactions, together with the presence of both nearest- and next-nearest-neighbor interactions, making it an unprecedented case. The solution of the derived spin model of the compound using the quantum Monte Carlo technique shows reasonably good agreement with the experimental susceptibility data, measured in the presence of the magnetic field. The presence of spin gap is suggested by quantum Monte Carlo simulations in the zero-field condition, which is cross-checked by a more rigorous exact diagonalization study. Motivated by the intricacy of the derived spin model, we further examine the ground-state properties of this model in the parameter space of exchange interactions, which shows the possibility of driving quantum phase transition between gapped and gapless spin excitation. Our study is expected to shed light on the fascinating world of 1D quantum spin systems.
Since Haldane conjectured that ground state of one-dimensional Heisenberg antiferromagnet has a finite spin gap for integer spins, while gapless excitations for half-odd integer spins, it has inspired lots of theoretical and experimental studies on low-dimensional quantum magnets. Several one-dimensional chain systems of integer spins, so called Haldane chain, have been discovered and studied, such as CsNiCl3, Y2BaNiO5, PbNi2V2O8, SrNi2V2O8, AgVP2S6. It has been known that most of the Haldane chain has antiferromagnetic coupling for the intrachain exchange interaction. Recently, we have found a Haldane chain compound in which antiferromagnetic order is accompanied by antiferromagnetic interchain coupling between one-dimensional ferromagnetic chains below 30.5 Kelvin. In this presentation, we present comprehensive study of its magnetic and thermal properties.
Two quasi-one-dimensional S=1S=1S=1 quantum antiferromagnetic materials, PbNi2V2O8{\mathrm{PbNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}PbNi2​V2​O8​ and SrNi2V2O8,{\mathrm{SrNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8},SrNi2​V2​O8​, are studied by inelastic neutron scattering on powder samples. A simple model Hamiltonian is proposed for the two systems and used to analyze the data. Quantitative information on in-chain and interchain interactions obtained from this analysis is discussed in the context of qualitatively different ground-state properties: magnetic long-range order in SrNi2V2O8{\mathrm{SrNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}SrNi2​V2​O8​ and disordered ``spin liquid'' Haldane-gap state in PbNi2V2O8.{\mathrm{PbNi}}_{2}{\mathrm{V}}_{2}{\mathrm{O}}_{8}.PbNi2​V2​O8​.
We use inelastic neutron scattering to measure magnetic fluctuations as a function of transverse magnetic field and temperature in a single crystal of the coupled Haldane chain compound SrNi2V2O8\mathrm{SrNi}{}_{2}{\text{V}}_{2}{\text{O}}_{8}SrNi2​V2​O8​ with uniaxial anisotropy. At the base temperature (2 K), spin excitations confirm a field-induced quantum phase transition from the disordered Haldane (gapped singlet) state to a gapped long-range ordered state through a quantum critical point (QCP) (${\ensuremath{\mu}}_{0}{H}_{c}\ensuremath{\approx}11.5$ T). At elevated temperatures in the vicinity of the QCP, both the energy and linewidth of the lowest triplet mode scale linearly with temperature, in accordance with quantum criticality. We also demonstrate that the experimental field dependence of the triplet excitation modes at the base temperature is in agreement with the bosonic and macroscopic models, but is in contrast to the fermionic and perturbative models.