84 citations · 302 across the 12 of their papers we have counts for
6 papers · 1 filter
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…
Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
Busheng Wang, Katerina P. Hilleke, Samad Hajinazar +2
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure predic…
Crystal Chemistry at High Pressure
Katerina P. Hilleke, Eva Zurek
An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A r…
Topological Electride Phase of Sodium at High Pressures and Temperatures
Busheng Wang, Katerina P. Hilleke, Xiaoyu Wang +2
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150…
Materials under high pressure: A chemical perspective
Katerina P. Hilleke, Tiange Bi, Eva Zurek
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - i…
Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
Katerina P. Hilleke, Eva Zurek, Tadashi Ogitsu +1
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure s…