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Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Ravi Yadav, Oleg Yazyev

The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization techniques. Our calculations establish a dominant bond dependent ferromagnetic Kitaev exchange between Ir sites and find that the inclusion of Ag 4d orbitals in the configuration interaction calculations strikingly enhances the Kitaev exchange. Furthermore, using exact diagonalization of the nearest-neighbor fully anisotropic J-K-Gamma Hamiltonian, we obtain the magnetic phase diagram as a function of further neighbor couplings. We find that the antiferromagnetic off-diagonal coupling stabilizes long range order, but the structure factor calculations suggest that the material is very close to the quantum spin liquid phase and the ordered state can easily collapse into a liquid by small perturbations such as structural distortion or bond disorder.

AMER PHYSICAL SOC2022

Light induced electron spin resonance properties of van der Waals CrX3 (X = Cl, I) crystals

Michele Pizzochero, Ravi Yadav, Oleg Yazyev

The research on layered van der Waals (vdW) magnets is rapidly progressing owing to exciting fundamental science and potential applications. In bulk crystal form, CrCl3 is a vdW antiferromagnet with in-plane ferromagnetic ordering below 17K, and CrI3 is a vdW ferromagnet below 61K. Here, we report on the electron spin resonance (ESR) properties of CrCl3 and CrI3 single crystals upon photo-excitation in the visible range. We noticed remarkable changes in the ESR spectra upon illumination. In the case of CrCl3, at 10K, the ESR signal is shifted from g=1.492 (dark) to 1.661 (light), the linewidth increased from 376 to 506Oe, and the signal intensity is reduced by 1.5 times. Most interestingly, the observed change in the signal intensity is reversible when the light is cycled on/off. We observed almost no change in the ESR spectral parameters in the paramagnetic phase (>20K) upon illumination. Upon photo-excitation of CrI3, the ESR signal intensity is reduced by 1.9 times; the g-value increased from 1.956 to 1.990; the linewidth increased from 1170 to 1260Oe at 60K. These findings are discussed by taking into account the skin depth, the slow relaxation mechanism, and the appearance of low-symmetry fields at the photo-generated Cr2+ Jahn-Teller centers. Such an increase in the g-value as a result of photo-generated Cr2+ ions is further supported by our many-body wavefunction calculations. This work has the potential to extend to monolayer vdWs magnets by combining ESR spectroscopy with optical excitation and detection.

AMER INST PHYSICS2020

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Michele Pizzochero, Ravi Yadav, Oleg Yazyev

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the microscopic interactions underlying the magnetic response of these crystals is of primary importance. Here, we combine model Hamiltonians with multireference configuration interaction wavefunctions to accurately determine the strength of the spin couplings in the prototypical single-layer magnet CrI3. Our calculations identify the (ferromagnetic) Heisenberg exchange interaction J = -1.44 meV as the dominant term, being the inter-site magnetic anisotropies substantially weaker. We also find that single-layer CrI3 features an out-of-plane easy axis ensuing from a single-ion anisotropy A = -0.10 meV, and predict g-tensor in-plane components gxx=gyy=1.90g(zz) = 1.92. In addition, we assess the performance of a dozen widely used density functionals against our accurate correlated wavefunctions calculations and available experimental data, thereby establishing reference results for future first-principles investigations. Overall, our findings offer a firm theoretical ground to recent experimental observations.

IOP PUBLISHING LTD2020