65 citations · 72 across the 8 of their papers we have counts for
8 papers
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…
Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
Loan Renaud, Tomasz Poreba, Simone Di Cataldo +7
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice stru…
Hydrogen bond symmetrization in high-pressure ice clathrates
Lorenzo Monacelli, Maria Rescigno, Alasdair Nicholls +3
Hydrogen bond symmetrization is a fundamental pressure-induced transformation in which the distinction between donor and acceptor sites vanishes, resulting in a symmetric hydrogen-…
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…
Superconducting phase diagram of finite-layer nickelates NdNiO
Andreas Hausoel, Simone Di Cataldo, Motoharu Kitatani +2
Following the successful prediction of the superconducting phase diagram for infinite-layer nickelates, here we calculate the superconducting vs. the number of lay…
Energy filtering-induced ultrahigh thermoelectric power factors in NiGe
Fabian Garmroudi, Simone Di Cataldo, Michael Parzer +15
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize elect…
Competing charge density wave phases in YNiC2
Marta Roman, Simone Di Cataldo, Berthold Stöger +4
Charge density wave (CDW) orders in YNiC2 are studied by means of combined experimental and computational techniques. On the experimental side, single crystals grown by the floatin…
Phase Diagram and Superconductivity of Calcium Borohyrides at Extreme Pressures
Simone Di Cataldo, Wolfgang von der Linden, Lilia Boeri
Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting…