Jahn-Teller states mixed by spin-orbit coupling in an electromagnetic field

Miñarro, A. S.; Herranz, G.

doi:10.1103/physrevb.106.165108

Cited by 2 publications

(2 citation statements)

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“…Similarly, JT or pJT distortions enlarge the energy gap between two states whose vibronic coupling is responsible for the distortions, and hence quench their SOC. On the other hand, when the gap is enlarged between the vibrationally coupled states (termed “insider states”) in JT/pJT distortions, those states may be energetically closer to some “outsider” states which are irrelevant to the JT/pJT interaction, enhancing the SOC between the insider states and the outsider states . The energy decrease of the insider states induced by the insider-outsider SOC also enhances the JT/pJT distortions.…”

Section: Introductionmentioning

confidence: 99%

“…On the other hand, when the gap is enlarged between the vibrationally coupled states (termed "insider states") in JT/pJT distortions, those states may be energetically closer to some "outsider" states which are irrelevant to the JT/ pJT interaction, enhancing the SOC between the insider states and the outsider states. 51 The energy decrease of the insider states induced by the insider-outsider SOC also enhances the JT/pJT distortions. This interplay between SOC and JT/pJT interaction is of critical importance for systems with heavy atoms, whose large nuclear charges lead to substantial SOC.…”

Section: Introductionmentioning

confidence: 99%

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The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries

Pradhan,

Zeng

2023

J. Chem. Theory Comput.

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Spatial degeneracy of electronic states closely connects spin–orbit coupling and vibronic coupling, which together determine properties of materials, especially heavy element compounds. Accurate description of those materials entails accurate mathematical formulas for spin–orbit vibronic Hamiltonians. For the first time ever, we in this work derive the Hamiltonian formalism to describe all spin–orbit Jahn–Teller and pseudo-Jahn–Teller vibronic problems in all axial symmetries. The conventional one-electron approximation of spin–orbit coupling, which was the foundation of all previous studies in this field, is not involved in the present work. Actually, the present formalism is applicable to all time-reversal symmetric hermitian Hamiltonian that has a Rank-1 dependence on the spin operator, without any restriction on the type and the number of term symbols and vibrational modes.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries

Pradhan,

Zeng

2023

J. Chem. Theory Comput.

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Spin-orbit entanglement driven by the Jahn-Teller effect

Miñarro,

Villa,

Casals

et al. 2024

Nat Commun

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Spin-orbit entanglement in 4d and 5d transition metal systems can enhance electronic correlations, leading to nontrivial ground states and the emergence of exotic excitations. There is also an interest to investigate spin-orbit entanglement in 3 d compounds, though this is challenging due to their smaller spin-orbit coupling. Here we demonstrate that the Jahn-Teller effect in Mn 3+ reduces the energy gap between high- and low- spin-orbital states that lead to enhanced spin-orbit entanglement. Our results show a rare example of synergistic effects of Jahn-Teller and spin-orbit interactions and provide a way to entangle different degrees of freedom in d -metal oxides, which may allow paths to explore the interplay of orbital, lattice and spins in 3 d correlated systems.

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Jahn-Teller states mixed by spin-orbit coupling in an electromagnetic field

Cited by 2 publications

References 70 publications

The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries

The Unified Hamiltonian Formalism of Spin–Orbit Jahn–Teller and Pseudo-Jahn–Teller Problems in All Axial Symmetries

Spin-orbit entanglement driven by the Jahn-Teller effect

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