2 papers
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…
cond-mat.mtrl-sci2026
Mixed Organic Cation in Chiral Two-Dimensional Organic-Inorganic Hybrid Metal Halides: An ab-initio Study of Nonlinear Optical (NLO) Properties
Xiyue Cheng, S. Muthukrishnan, Hanxiang Mi +4
The mixing of organic cations represents yet another direction to explore in the field of chiral organic-inorganic hybrid metal halides (OIHMH). Here, we perform structural optimiz…