<i>Ab initio</i>
 methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian

Šabani, Denis; Bacaksız, Cihan; Miloševıć, M. V.

doi:10.1103/physrevb.102.014457

Cited by 42 publications

(26 citation statements)

References 30 publications

(85 reference statements)

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“…Here J ij and A i are the exchange and single ion anisotropy (SIA) matrices, respectively, and S i = (S x i , S y i , S z i ) is the spin vector at the i th site. We consider S = 3/2 for the Cr 3+ ions, with 3 unpaired valence electrons and quenched orbital moment (L = 0), which yields a magnetic moment of ∼ 3µ B per Cr atom, in agreement with the experimental observations 11,12,[20][21][22] .…”

Section: Atomistic Spin Simulationssupporting

confidence: 76%

Tailoring High-Frequency Magnonics in Monolayer Chromium Trihalides

Menezes,

Šabani,

Bacaksiz

et al. 2021

Preprint

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Monolayer chromium-trihalides, the archetypal two-dimensional (2D) magnetic materials, are readily suggested as a promising platform for high-frequency magnonics. Here we detail the spinwave properties of monolayer CrBr3 and CrI3, using spin-dynamics simulations parametrized from the first principles. We reveal that spin-wave dispersion can be tuned in a broad range of frequencies by strain, paving the way towards flexo-magnonic applications. We further show that ever-present halide vacancies in these monolayers host sufficiently strong Dzyaloshinskii-Moriya interaction to scatter spin-waves, which promotes design of spin-wave guides by defect engineering. Finally we discuss the spectra of spin-waves propagating across a moiré-periodic modulation of magnetic parameters in a van der Waals heterobilayer, and show that the nanoscale moiré periodicities in such samples are ideal for realization of a magnonic crystal in the terahertz frequency range. Recalling the additional tunability of magnetic 2D materials by electronic gating, our results situate these systems among the front-runners for prospective high-frequency magnonic applications.

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Section: Atomistic Spin Simulationssupporting

confidence: 76%

Tailoring High-Frequency Magnonics in Monolayer Chromium Trihalides

Menezes,

Šabani,

Bacaksiz

et al. 2021

Preprint

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“…While computational methods to determine the coupling coefficients for magnetic materials from DFT exist 27,28 , they typically require using a spin Hamiltonian and accurately tuning the U parameter in the Hubbard model 28 to produce accurate results. Additionally, the four-state method 7,29,30 also exists to compute the exchange coefficients, though it relies on knowing four precise magnetic configurations of the system to accurately map the energies of these configurations to the Hamiltonian for the system. As such, we instead examine the energy differences between the lowest energy AFM configuration and the FM configuration as a proxy to this coupling term to screen for compounds with interacting spins.…”

Section: Methodsmentioning

confidence: 99%

Search and Structural Featurization of Magnetically Frustrated Kagomé Lattices

Meschke¹,

Gorai²,

Stevanović³

et al. 2021

Preprint

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We have searched nearly 40,000 inorganic solids in the Inorganic Crystal Structural Database to identify compounds containing a transition metal or rare earth kagomé sublattice, a geometrically magnetically frustrated lattice, ultimately identifying ∼500 materials. A broad analysis of the chemical and structural trends of these materials shows three types of kagomé sheet stacking and several classes of magnetic complexity. Following the search and classification, we rapidly screen the magnetic properties of a subset of the materials using density functional theory to eliminate those that are unlikely to exhibit magnetic frustration. From the results of our computational screening, we rediscover six materials that have previously been explored for their low temperature magnetic behavior, albeit showing symmetry breaking distortions, spin glass behavior, or magnetic ordering. However, all are materials with antiferromagnetic behavior, which we correctly predict. Finally, we also report three materials that appear to be unexplored for their magnetic properties.

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“…To obtain magnetic parameters, we employed four-state energy mapping methodology. 28,29 When different magnetic configurations are examined, the magnetic moments are constrained in desired directions, in order to prevent their relaxation into the ground state configuration (or any stable configuration other than desired one) during the self-consistent procedure. Heisenberg spin Hamiltonian is considered in the form:…”

Section: Computational Methodologymentioning

confidence: 99%

Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling

Bacaksiz,

Šabani,

Menezes

et al. 2021

Preprint

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After the discovery of magnetism in monolayer CrI3, the magnetic properties of different 2D materials from the chromium-trihalide family are intuitively assumed to be similar, yielding magnetic anisotropy from the spin-orbit coupling on halide ligands. Here we reveal significant differences between the CrI3 and CrBr3 magnetic monolayers in their magnetic anisotropy, resulting Curie temperature, hysteresis in external magnetic field, and evolution of magnetism with strain, all predominantly attributed to distinctly different interplay of atomic contributions to spin-orbit coupling in two materials.

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Ab initio methodology for magnetic exchange parameters: Generic four-state energy mapping onto a Heisenberg spin Hamiltonian

Cited by 42 publications

References 30 publications

Tailoring High-Frequency Magnonics in Monolayer Chromium Trihalides

Tailoring High-Frequency Magnonics in Monolayer Chromium Trihalides

Search and Structural Featurization of Magnetically Frustrated Kagomé Lattices

Distinctive magnetic properties of CrI3 and CrBr3 monolayers caused by spin-orbit coupling

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