Realization of an excellent two-dimensional Heisenberg ferromagnetic system: the synthesis, structure, and thermodynamic properties of piperazinediium tetrabromocuprate

Pan, Bingying; Qiu, Jiaxi; Pan, Baishen; Gong, Xiangnan; Li, Shiyan; Xu, Yu-Liang; Kong, Xiao; Ding, Mingcui; Zhang, Lichun; Hu, Feng

doi:10.1039/c9tc01878f

Cited by 4 publications

(5 citation statements)

References 43 publications

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“…The brittle materials have this ratio less than 1.75 whereas the ductile materials have this ratio larger than 1.75. [50][51][52][53] The NiMo 6 Se 8 Chevrel phase is a ductile material according to its B/G ratio. Besides these mechanical properties, the minimum thermal conductivity (𝜆) of the NiMo 6 Se 8 Chevrel phase is obtained using the Clarke [54] and Cahill [55] models.…”

Section: Mechanical Properties Of the Nimo 6 Se 8 Chevrel Phasementioning

confidence: 99%

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Surucu,

Usanmaz

et al. 2024

Advcd Theory and Sims

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In this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab‐initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic stability, as indicated by a negative formation enthalpy, which suggests that it can be synthesized under favorable conditions. The electronic properties of the phase are analyzed, indicating that it exhibits semiconductor characteristics with a bandgap of 1.07 eV. This makes it appropriate for various technological applications. The estimated elastic constants provide an indication of mechanical strength and flexibility, with a noticeable presence of anisotropic elasticity. The confirmation of dynamical stability is achieved by analyzing the phonon dispersion curve, which reveals the absence of any negative frequencies. Furthermore, the material has a low thermal conductivity, increasing its suitability for thermoelectric applications. The analysis emphasizes the versatile capabilities of the NiMo6Se8 Chevrel phase, especially in thermoelectric and energy storage applications, showcasing its promising potential for future technological implementation.

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Section: Mechanical Properties Of the Nimo 6 Se 8 Chevrel Phasementioning

confidence: 99%

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Surucu,

Usanmaz

et al. 2024

Advcd Theory and Sims

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“…1.75[38][39][40] (for example, the B/G ratio of diamonds is about 0.8). The B/G value of each zirconium nitride is listed in Table2, demonstrating the B/G values of 2.281 and 2.446 for o-Zr 3 N 4 and c-Zr 3 N 4 (spinel), respectively.…”

mentioning

confidence: 99%

Electronic and elastic properties of metastable Zr₃N₄: a joint experimental and theoretical study

Liu,

Wang,

et al. 2024

Phys. Chem. Chem. Phys.

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“…In addition, explicit experimental studies of suitable candidate materials would be required. Unfortunately, most quasi one-dimensional Heisenberg materials are of antiferromagnetic respectively ferrimagnetic character [50], but a plethora of quasi two-dimensional Heisenberg ferromagnet with small inter-layer exchange J exist [49,[142][143][144]. (See e.g.…”

Section: Discussionmentioning

confidence: 99%

“…the recent publication of Ref. [49] where a candidate material with a negligible intra-inter exchange interaction ratio was proposed; apparently, the crystal sizes are sufficiently large to allow for experimental scattering studies). A verification of the zero-sound claim should hence be possible within polarized neutron scattering, provided the relevant momentum resolution q ∼ k th at temperatures T SJ 0 can be achieved experimentally.…”

Section: Discussionmentioning

confidence: 99%

“…In this case, itinerant valence electrons mediate an effective Heisenberg interaction between magnetic ions giving rise to an exchange coupling which oscillates as a function of the interionic distance [40]. Finally, let us highlight that the strength of the Heisenberg exchange interaction in certain materials can also be highly anisotropic in the spatial direction [48,49]. Within the appropriate energy scales, these materials are then effectively described by low-dimensional models, i.e.…”

Section: Realistic Exchange Mechanismsmentioning

confidence: 99%

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Spin functional renormalization group analysis of quantum Heisenberg ferromagnets

Goll¹

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In this thesis we investigate the thermodynamic and dynamic properties of the D-dimensional quantum Heisenberg ferromagnet within the spin functional renormalization group (FRG); a formalism describing the evolution of the system’s observables as the magnetic exchange inter-action is artificially deformed. Following an introduction providing a self contained summary of the conceptual and mathematical background, we present the spin FRG as developed by Krieg and Kopietz in references [1] and [2] in chapter two. Thereto, the generating functional of the imaginary time-spin correlation functions and its exact flow equation describing the deformation process of the exchange interaction are introduced. In addition, it is highlighted that - in contrast to conventional field-theoretic FRG approaches - the related Legendre trans-formed functional cannot be defined if the exchange interaction is initially switched off. Next, we show that this limitation can be circumvented within an alternativ hybrid approach, which treats transverse and longitudinal spin fluctuations differently. The relevant functionals are introduced and the relations of the corresponding functional Taylor coefficients with the spin correlation functions are discussed. Lastly, the associated flow equations are derived and the possibility of explicit or spontaneous symmetry breaking is taken into account. In chapter three, we benchmark the hybrid formalism against a calculation of the thermo-dynamic properties of the one and two-dimensional Heisenberg model at low temperatures T and finite magnetic field H. For this purpose, we devise an anisotropic deformation scheme of the exchange interaction which allows for a controlled truncation of the infinite hierarchy of FRG flow equations. Thereby, contact with mean-field and spin-wave theory is made and the violation of the Mermin-Wagner theorem is discussed. To fulfill the latter, the truncation scheme is then complemented by a Ward identity relating the transverse self-energy and the magnetization. The resulting magnetization M (H, T ) and isothermal susceptibility χ(H, T ) are in quantitative agreement with the literature and the established behavior of the transverse correlation length and the zero-field susceptibility close to the critical point is qualitatively reproduced in the limit H → 0. Finally, we investigate the longitudinal dynamics at low temperatures. To this end, the hierarchy of flow equations is solved within the same anisotropic deformation scheme complemented by an expansion in the inverse interaction range, and the resulting longitudinal dynamic structure factor is calculated within a low-momentum expansion. In D = 3, the large phase space accessible for the decay into transverse magnons yields only a broad hump centered at zero frequency whose width scales linearly in momentum. In contrast, at low temperatures and in a certain range of magnetic fields, a well-defined quasiparticle peak with linear dispersion emerges in D ≤ 2, which we identify as zero-magnon sound. Sound velocity and damping are discussed as a function of temperature and magnetic field, and the relevant momentum-frequency window is estimated and compared to the hydrodynamic second-magnon regime.

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Realization of an excellent two-dimensional Heisenberg ferromagnetic system: the synthesis, structure, and thermodynamic properties of piperazinediium tetrabromocuprate

Abstract: A 2D Heisenberg ferromagnet with ultra-small interlayer coupling realized in a metal–organic crystal.

Cited by 4 publications

References 43 publications

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Electronic and elastic properties of metastable Zr₃N₄: a joint experimental and theoretical study

Spin functional renormalization group analysis of quantum Heisenberg ferromagnets

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Realization of an excellent two-dimensional Heisenberg ferromagnetic system: the synthesis, structure, and thermodynamic properties of piperazinediium tetrabromocuprate

Abstract: A 2D Heisenberg ferromagnet with ultra-small interlayer coupling realized in a metal–organic crystal.

Cited by 4 publications

References 43 publications

Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT

Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT

Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical study

Spin functional renormalization group analysis of quantum Heisenberg ferromagnets

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Product

Resources

About

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Establishing the NiMo₆Se₈ Chevrel Phase as a Promising Material Using DFT

Electronic and elastic properties of metastable Zr₃N₄: a joint experimental and theoretical study