Pressure drives Y-kapellasite toward a spin-liquid phase by suppressing J' through nonlinear Cu–O–Cu angle dependence, with hydrogen geometry strongly modulating exchange couplings.
For each structure we calculated the isotropic magnetic exchange couplingsJby applying total energy mapping analysis (TEMA) via spin-polarized DFT calculations [24, 35, 41–43]
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Ab Initio Investigation of Pressure Effects in the Spin-Liquid Candidate Y-Kapellasite
Pressure drives Y-kapellasite toward a spin-liquid phase by suppressing J' through nonlinear Cu–O–Cu angle dependence, with hydrogen geometry strongly modulating exchange couplings.