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| Autores principales: | , |
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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2511.18046 |
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| _version_ | 1866909917659529216 |
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| author | García-Rojas, V. Pérez-Torres, J. F. |
| author_facet | García-Rojas, V. Pérez-Torres, J. F. |
| contents | The spin-orbital entanglement in $5d^1$ transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the spin-orbital von Neumann entropy $ΔS_{\rm vN}^{\rm SO}$. The framework is grounded on the relativistic crystal field theory, and is illustrated through a series of quantum materials: $A_2{\rm TaCl}_6$ ($A = {\rm K}, {\rm Rb}$), $A_2{\rm MgReO}_6$ ($A = {\rm Ca}, {\rm Sr}, {\rm Ba}$) and ${\rm Ba_2NaOsO_6}$, all analyzed in their paramagnetic phases, alongside the ${\rm ReF_6}$ molecular system. The entropies are derived from measurements of the optical $d$-$d$ transitions $Γ_7(t_{2g})\leftarrowΓ_8(t_{2g})$ and $Γ_8(e_g)\leftarrowΓ_8(t_{2g})$, and of the effective magnetic dipole moment $μ_{\rm eff}$. It is demonstrated that, regardless of the system, the Kramers doublet $Γ_7(t_{2g})$ exhibits no spin-orbital von Neumann entropy. The entropies obtained for the relativistic crystal field states $Γ_8(t_{2g})$ and $Γ_8(e_g)$ uncover that, a larger effective magnetic dipole moment can be attributed to a grater spin-orbital entanglement, yet paradoxically not to a larger spin-orbit coupling constant. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_18046 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials García-Rojas, V. Pérez-Torres, J. F. Chemical Physics The spin-orbital entanglement in $5d^1$ transition metal ions embedded in double perovskites, where anomalous effective magnetic dipole moments are frequently observed, is quantified by the spin-orbital von Neumann entropy $ΔS_{\rm vN}^{\rm SO}$. The framework is grounded on the relativistic crystal field theory, and is illustrated through a series of quantum materials: $A_2{\rm TaCl}_6$ ($A = {\rm K}, {\rm Rb}$), $A_2{\rm MgReO}_6$ ($A = {\rm Ca}, {\rm Sr}, {\rm Ba}$) and ${\rm Ba_2NaOsO_6}$, all analyzed in their paramagnetic phases, alongside the ${\rm ReF_6}$ molecular system. The entropies are derived from measurements of the optical $d$-$d$ transitions $Γ_7(t_{2g})\leftarrowΓ_8(t_{2g})$ and $Γ_8(e_g)\leftarrowΓ_8(t_{2g})$, and of the effective magnetic dipole moment $μ_{\rm eff}$. It is demonstrated that, regardless of the system, the Kramers doublet $Γ_7(t_{2g})$ exhibits no spin-orbital von Neumann entropy. The entropies obtained for the relativistic crystal field states $Γ_8(t_{2g})$ and $Γ_8(e_g)$ uncover that, a larger effective magnetic dipole moment can be attributed to a grater spin-orbital entanglement, yet paradoxically not to a larger spin-orbit coupling constant. |
| title | Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2511.18046 |