271 citations · 1.6k across the 34 of their papers we have counts for
34 papers
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…
Intercalating Helium into A-site Vacant Perovskites
Stefano Racioppi, Maosheng Miao, Eva Zurek
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated…
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…
aflow++: a C++ framework for autonomous materials design
C. Oses, M. Esters, D. Hicks +17
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades,…