2019
DOI: 10.1103/physrevb.100.140408
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NiRh2O4 : A spin-orbit entangled diamond-lattice paramagnet

Abstract: Motivated by the interest in topological quantum paramagnets in candidate spin-1 magnets, we investigate the diamond lattice compound NiRh2O4 using ab initio theory and model Hamiltonian approaches. Our density functional study, taking into account the unquenched orbital degrees of freedom, shows stabilization of S = 1, L = 1 state. We highlight the importance of spin-orbit coupling, in addition to Coulomb correlations, in driving the insulating gap, and uncover frustrating large second-neighbor exchange media… Show more

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Cited by 15 publications
(12 citation statements)
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“…The peaks around 0.5 eV and 1 eV fix the value of 10Dq ≈ 0.55 eV, as they correspond to e 4 t 4 2 → e 3 t 5 2 and e 4 t 4 2 → e 2 t 6 2 transitions. This 10Dq value is consistent with DFT [35] and the values for tetrahedrally coordinated Ni 2+ in other compounds [39]. We can also constrain the value of atomic spin-orbit coupling λ by the requirement of a dipole-allowed level near 11 meV to agree with the neutron scattering data.…”
Section: A Single-ion Modelsupporting
confidence: 84%
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“…The peaks around 0.5 eV and 1 eV fix the value of 10Dq ≈ 0.55 eV, as they correspond to e 4 t 4 2 → e 3 t 5 2 and e 4 t 4 2 → e 2 t 6 2 transitions. This 10Dq value is consistent with DFT [35] and the values for tetrahedrally coordinated Ni 2+ in other compounds [39]. We can also constrain the value of atomic spin-orbit coupling λ by the requirement of a dipole-allowed level near 11 meV to agree with the neutron scattering data.…”
Section: A Single-ion Modelsupporting
confidence: 84%
“…This led the authors to propose a crystal field scheme with the t 2 levels split into a lower b 2 state and upper e states (∆t 2 < 0), following the model from [39], as expected from electrostatic considerations. However, the DFT calculation in [35] suggests that the t 2 levels are split into lower e states and an upper b 2 state (∆t 2 > 0). We find that although a single ion model is not sufficient to explain the full RIXS spectra for NiRh 2 O 4 , it can capture many of the essential features, and enables us to distinguish between the two possible scenarios for the tetragonal splitting and place constraints on its magnitude.…”
Section: A Single-ion Modelmentioning
confidence: 99%
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“…Nevertheless, this system does not show magnetic order down to T = 0.1 K, and magnetization, heat capacity, and neutron scattering data indicate unconventional behavior that is in contrast to many theoretical expectations. [218][219][220] Diamond lattice magnetic materials are therefore a potential source of interesting and exotic quantum behavior. The pyrochlore lattice is a lattice of corner sharing tetrahedra.…”
Section: Diamond Latticementioning
confidence: 99%
“…Compared to the tremendous efforts in various spin-1/2 magnets, the attention in spin-1 magnets is rather limited. Thus it is particularly timely to explore the potentially rich physics of frustrated spin-1 magnets [28][29][30][31][32][33][34][35][36].…”
Section: Introductionmentioning
confidence: 99%