6 papers
A low-symmetry ground state of dense two-dimensional hydrogen
Cesare Cozza, Chris J. Pickard, Guglielmo Mazzola
Hydrogen under pressure is an extremely complex system featuring molecular dissociation, metallization, and anomalous melting. While bulk hydrogen has been studied for nearly a cen…
Benchmarking empirical and machine-learned interatomic potentials using phase diagram predictions for Lead
Tom Hellyar, Pascal T. Salzbrenner, Peter I. C. Cooke +3
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (…
Competing Hydrogenation Pathways to Metastable CaH Revealed by Machine-Learning-Potential Molecular Dynamics
Ryuhei Sato, Peter I. C. Cooke, Maélie Caussé +7
The synthesis of the high- superhydride CaH has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mecha…
Inverse Isotope Effect in the Ternary Perovskite Hydride SrPdH/D: A Signature of Quantum Zero-Point Fluctuations
Wencheng Lu, Mihir Sahoo, Roman Lucrezi +9
Guided by first-principles calculations, we demonstrate superconductivity in the ternary perovskite hydride SrPdH, synthesized at low pressure. Structural characterization…
High-pressure stabilization of Mg2IrH7: Structural proximity to high-Tc superconductivity
Shubham Sinha, Wencheng Lu, Mads F. Hansen +14
MgIrH is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorp…
First-principles evidence for conventional superconductivity in a quasicrystal approximant
Pedro N. Ferreira, Roman Lucrezi, Sangmin Lee +7
Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments…