7 papers
Ambient-Pressure Superconductivity from Boron Icosahedral Superatoms
Simone Di Cataldo, Antonio Sanna, Lilia Boeri
We identify a new family of boron-rich compounds consisting of interconnected B icosahedra, and electropositive guest atoms () in interstitial sites. These structures wer…
Superhydrides on the way to ambient pressure: weak localization and persistent X-ray photoconductivity in BaSiH
Dmitrii V. Semenok, Di Zhou, Sven Luther +15
Reducing the stabilization pressure of superhydrides represents one of the most important challenges in hydrogen-saturated compound chemistry. Moving in this direction, we studied…
Capturing nuclear quantum effects in high-pressure superconducting hydrides and ice with nuclear-electronic orbital theory
Logan E. Smith, Paolo Settembri, Alessio Cucciari +3
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requi…
Liquid anomalies and Fragility of Supercooled Antimony
Flavio Giuliani, Francesco Guidarelli Mattioli, Yuhan Chen +5
Phase-change materials (PCMs) based on group IV, V, and VI elements, such as Ge, Sb, and Te, exhibit distinctive liquid-state features, including thermodynamic anomalies and unusua…
An answer to long-debated questions about superconducting NbSn
Alessio Cucciari, Lilia Boeri
We present the first fully microscopic description of cubic and tetragonal NbSn. We compute the anharmonic free energy surface, phonon spectra, and solve the full-…
Vacancy-Controlled Superconductivity in Rock-Salt Carbides: Towards Predictive Modelling of Real-World Superconductors
Simone Di Cataldo, William Cursio, Lilia Boeri
We critically reexamine the superconducting properties of rock-salt transition-metal carbides (TMCs), often regarded as textbook conventional superconductors, combining first-princ…