most citedSpin orientations of the spin-half Ir4+ ions in Sr3NiIrO6, Sr2IrO4 and Na2IrO3: Density functional, perturbation theory and Madelung potential analyses

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cond-mat.mtrl-sci2026

Diagonal Curvature in Second Order Jahn Teller Theory Can Be Negative: An Analytic Proof with First-Principles Confirmation in NH3

Zhian Li, Hanxiang Mi, Xiyue Cheng +2

We demonstrate that the diagonal curvature in second-order Jahn-Teller theory (SOJTT) can be negative, invalidating its foundational positivity assumption. Using a frozen-phonon ma…