Spin-lattice couplings in two-dimensional 
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 from first-principles computations

Sadhukhan, Banasree; Bergman, Anders; Kvashnin, Yaroslav; Hellsvik, Johan; Delin, Anna

doi:10.1103/physrevb.105.104418

Cited by 31 publications

(19 citation statements)

References 29 publications

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“…In addition, our results underline the importance of higher-order exchange-interactions, such as biquadratic exchange, in line with previous theoretical predictions for layered vdW materials [47]. Nevertheless, the spin-phonon coupling is most likely more pronounced in the single layer systems [59] and our calculations also do not include the contribution of low-energy excitations, such as magnons.…”

Section: Discussionsupporting

confidence: 89%

Lattice Distortions and Magnetic Interactions in Single-Layer VOCl

Amirabbasi¹,

Ekholm²

2023

Preprint

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Atomically thin layers exfoliated from magnetic van der Waals layered materials are currently of high interest in solid state physics. VOCl is a quasi-two-dimensional layered antiferromagnet which was recently synthesized in monolayer form. Previous theoretical studies have assumed the hightemperature orthorhombic lattice symmetry also in the low temperature range, where the bulk system is known to be monoclinic due to a strong magnetoelastic coupling. We demonstrate from ab-initio calulations that this monoclinic distortion is prevalent also in monolayers, which is in line with recent experimental indications of monoclinic symmetry. Our calculations also show that competing ferromagnetic and antiferromagnetic interactions give rise a frustrated two-fold magnetic superstructure where higher-order magnetic interactions play a key role to stabilize the observed magnetic ground state.

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Section: Discussionsupporting

confidence: 89%

Lattice Distortions and Magnetic Interactions in Single-Layer VOCl

Amirabbasi¹,

Ekholm²

2023

Preprint

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“…Remarkably, the small difference between d 1a and d 1b goes along with a different sign of the interactions J 1a and J 1b , the latter being ferromagnetic. While this may seem surprising at first, we note that also in other 2D magnetic systems, such as Cr-trihalides, it has been reported that the exchange parameter may change its sign if the bond distances and bond angle change even by small amounts 42 . In a wider context, this can be seen as a consequence of the Kanamori-Anderson-Goodenough rules [43][44][45] that emphasize the role of the bond angle at the anion connecting two cations.…”

Section: Spin Hamiltonian and Monte Carlo Simulationmentioning

confidence: 63%

Orbital and magnetic ordering in single-layer FePS3: A DFT+U study

Amirabbasi¹,

Kratzer²

2022

Preprint

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Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications in spintronic nano-devices. Despite various experimental and theoretical-computational reports, there are still uncertainties in identifying its magnetic ground state. In this paper, we investigate the structural and magnetic properties of single-layer FePS3 by using Density Functional Theory. Our findings show that orbital ordering leads to a variation in distance between pairs of iron atoms by 0.14 Å. These lattice distortions, albeit small, trigger different (ferromagnetic and antiferromagnetic) exchange couplings so that the ground state consists of ferromagnetically aligned zigzag chains along the long Fe -Fe bonds which couple antiferromagnetically along the shorter Fe -Fe bonds. Within the DFT+U framework, we parameterize a spin Hamiltonian including Heisenberg, single-ion anisotropy, Dzyaloshinskii-Moriya and biquadratic interactions. Using U = 2.22 eV gives a consistent description of both the electronic band gap and the Neel temperature in 2D FePS3.

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“…The formal basis to account simultaneously for the spin and lattice degrees of freedom was considered recently by Aßmann and Nowak 87 and Hellsvik et al 88 . Hellsvik et al 88,89 report on an approach solving simultaneously the equations for spin and lattice dynamics, accounting for spin-lattice interactions in the Hamiltonian, calculated on a firstprinciples level. These interactions appear as a correction to the exchange coupling parameters due to atomic displacements.…”

Section: Gilbert Dampingmentioning

confidence: 99%

First-principles calculation of the parameters used by atomistic magnetic simulations

Mankovsky¹,

Ebert²

2022

Preprint

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While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond the standard SDFT. Time-dependent SDFT (TD-SDFT), which give for example access to dynamical properties are computationally very demanding and can currently be hardly applied to complex solids. Here we focus on the alternative approach based on the combination of a parameterized phenomenological spin Hamiltonian and SDFT-based electronic structure calculations, giving access to the dynamical and finite-temperature properties for example via spin-dynamics simulations using the Landau-Lifshitz-Gilbert (LLG) equation or Monte Carlo simulations. We present an overview on the various methods to calculate the parameters of the various phenomenological Hamiltonians with an emphasis on the KKR Green function method as one of the most flexible band structure methods giving access to practically all relevant parameters. Concerning these, it is crucial to account for the spin-orbit coupling (SOC) by performing relativistic SDFT-based calculations as it plays a key role for magnetic anisotropy and chiral exchange interactions represented by the DMI parameters in the spin Hamiltonian. This concerns also the Gilbert damping parameters characterizing magnetization dissipation in the LLG equation, chiral multispin interaction parameters of the extended Heisenberg Hamiltonian, as well as spin-lattice interaction parameters describing the interplay of spin and lattice dynamics processes, for which an efficient computational scheme has been developed recently by the present authors.

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Spin-lattice couplings in two-dimensional CrI3 from first-principles computations

Cited by 31 publications

References 29 publications

Lattice Distortions and Magnetic Interactions in Single-Layer VOCl

Lattice Distortions and Magnetic Interactions in Single-Layer VOCl

Orbital and magnetic ordering in single-layer FePS3: A DFT+U study

First-principles calculation of the parameters used by atomistic magnetic simulations

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