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V. García-Rojas

Publications and source records attributed to V. García-Rojas.

2 recordsLinked to original sources

Spin-orbital entanglement in Cr$^{3+}$-doped glasses

A framework for reconstructing the one-electron spinors, $\Gamma_7$ and $\Gamma_8$, of \ch{Cr^3+} ions embedded in glasses from optical measurements has been developed. These spinors provide the basis for calculating the spin-orbital von Neumann entropy, offering a quantitative measure of quantum entanglement within the electronic state. To illustrate the applicability of this concept, an aluminum phosphate glass doped with 1 mol$\%$ chromium was prepared and characterized via optical absorption spectroscopy. By extracting the fundamental electronic parameters, including the spin-orbit coupling constant $\xi_{\rm 3d}$, the crystal field strength $Dq$, and the Racah parameters $B$ and $C$, we demonstrate how the spin-orbital entanglement entropy, $\Delta S_{\rm vN}^{\rm SO}$, can be mapped across different chemical environments. Our analysis reveals that while individual crystal field parameters do not dictate the degree of entanglement, the dimensionless ratio between the spin-orbit coupling and the crystal field strength ($\xi_{\rm 3d}/Dq$) exhibits a robust linear correlation with the entropy. This relationship serves as a clear illustration of how the competition between relativistic effects and local symmetry governs the information content of the 3d($O_h$) electronic manifold.

physics.chem-ph

Quantifying the Spin-Orbital Entanglement in $5d^1$ Quantum Materials

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 $\Delta S_{\rm vN}^{\rm SO}$. 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 $\Gamma_7(t_{2g})\leftarrow\Gamma_8(t_{2g})$ and $\Gamma_8(e_g)\leftarrow\Gamma_8(t_{2g})$, and of the effective magnetic dipole moment $\mu_{\rm eff}$. It is demonstrated that, regardless of the system, the Kramers doublet $\Gamma_7(t_{2g})$ exhibits no spin-orbital von Neumann entropy. The entropies obtained for the relativistic crystal field states $\Gamma_8(t_{2g})$ and $\Gamma_8(e_g)$ 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.

physics.chem-ph