271 citations · 1.6k across the 34 of their papers we have counts for
6 papers · 1 filter
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,…
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…
The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure
Xiaoyu Wang, Davide M Proserpio, Corey Oses +3
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an carbon framework that acts as a diamond anvil cell by cons…
Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
Nisha Geng, Tiange Bi, Eva Zurek
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline st…