2 papers
cond-mat.mtrl-sci2026
Pressure-Driven Activation of Semi-core p-Orbitals in Rb and Cs via Crystal-Field Splitting
Shuran Ma, Shuyang Sun, Xue Cong +4
High-pressure unconventional oxidation states are attributed to exceptional charge transfer, which is itself induced by the differential pressure response of atomic orbital energy…
cond-mat.mtrl-sci2025
Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
Zhen Liu, Stefano Raciopp, Katerina P. Hilleke +6
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculat…