84 citations · 302 across the 12 of their papers we have counts for
12 papers
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…
Superconductivity in CH4 and BH4- Containing Compounds Derived from the High-Pressure Superhydrides
Nisha Geng, Katerina P. Hilleke, Francesco Belli +2
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries th…
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…
Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
Katerina P. Hilleke, Xiaoyu Wang, Dongbao Luo +3
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has…
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…
Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
Nisha Geng, Katerina P. Hilleke, Li Zhu +3
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of thi…
Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning
Katerina P. Hilleke, Eva Zurek
The high critical superconducting temperatures (s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density F…
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…
Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
Katerina P. Hilleke, Eva Zurek
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under p…
A Little Bit of Carbon Can do a Lot for Superconductivity in HS
Xiaoyu Wang, Tiange Bi, Katerina P. Hilleke +3
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a car…
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…