Charge fluctuations and spin-orbit coupling produce single-ion anisotropy in MnBi2Te4 whose strength range includes the experimental value needed for the observed spin-flop transition.
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A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
Monolayer CoBr2 shows dominant t2g-eg hopping that strengthens ferromagnetic Kitaev interactions, leading to a J1-J3 phase diagram with ferromagnetic, stripy, spiral, 120-degree antiferromagnetic, Z2 vortex crystal, and bond-nematic phases.
citing papers explorer
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Fluctuation Mechanism of Single-Ion Anisotropy of Topological Insulator MnBi$_2$Te$_4$
Charge fluctuations and spin-orbit coupling produce single-ion anisotropy in MnBi2Te4 whose strength range includes the experimental value needed for the observed spin-flop transition.
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Polarons from first principles, without supercells
A Bethe-Salpeter-style secular equation using DFPT phonons and electron-phonon matrix elements computes polaron wavefunctions, formation energies, and spectra seamlessly for large and small polarons in LiF and Li2O2 without supercells.
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Spin-orbit driven $J_{eff} = 1/2$ magnetism in a d$^7$ triangular-lattice monolayer cobaltate
Monolayer CoBr2 shows dominant t2g-eg hopping that strengthens ferromagnetic Kitaev interactions, leading to a J1-J3 phase diagram with ferromagnetic, stripy, spiral, 120-degree antiferromagnetic, Z2 vortex crystal, and bond-nematic phases.