207 citations · 598 across the 21 of their papers we have counts for
22 papers
High-throughput study of electrical conductivity in ordered metals
Thalis H. B. da Silva, Hai-Chen Wang, Tiago F. T. Cerqueira +3
We present a computational framework that integrates machine learning with high-throughput ab initio calculations to screen over 2.8 million compounds for metallic transport. We id…
Discovery of a low-density filled-ice phase in nitrogen hydrate at high pressure
Selene Berni, Sophie Espert, Tomasz Poreba +7
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction.…
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…
Coexistence of charge density wave and field-tuned magnetic states in TmNiC
Kamil K. Kolincio, Marta Roman, Valerio Tammurello +5
Exploring the relations between coexisting, cooperative, or competing types of ordering is a key to identify and harness the mechanisms governing the mutual interactions between th…
Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
Liang Si, Eric Jacob, Wenfeng Wu +6
Conflicting theoretical scenarios for infinite-layer nickelate superconductors have been hotly debated, particularly regarding whether {only} a single Ni-3 band is rel…
Giant splitting of the hydrogen rotational eigenenergies in the C filled ice
Simone Di Cataldo, Maria Rescigno, Lorenzo Monacelli +7
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C phase emerging prominently above 2.5 GPa. In this phase, hydrog…
High thermoelectric power factor through topological flat bands
Fabian Garmroudi, Illia Serhiienko, Simone Di Cataldo +11
Thermoelectric (TE) materials are useful for applications such as waste heat harvesting or efficient and targeted cooling. While various strategies towards superior thermoelectrics…
NbTi: a nontrivial puzzle for the conventional theory of superconductivity
Alessio Cucciari, Dionisia Naddeo, Simone Di Cataldo +1
We present the first - study of superconductivity in NbTi, the workhorse for many applications. Despite its apparent simplicity, NbTi turns out to be a major challenge…
HEX: High-pressure Elemental Xstals, a complete Database
Federico Giannessi, Simone Di Cataldo, Santanu Saha +1
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table,…
Unconventional superconductivity without doping: infinite-layer nickelates under pressure
Simone Di Cataldo, Paul Worm, Jan Tomczak +2
High-temperature unconventional superconductivity quite generically emerges from doping a strongly correlated parent compound, often (close to) an antiferromagnetic insulator. The…
A possible explanation for the high superconducting Tc in bcc Ti at high pressure
Antonio Sanna, Camilla Pellegrini, Simone di Cataldo +2
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understan…
PbCu(PO)O: a Mott or charge transfer insulator in need of further doping for (super)conductivity
Liang Si, Markus Wallerberger, Andriy Smolyanyuk +3
We briefly review the status quo of research on the putative superconductor PbCu(PO)O also known as LK-99. Further, we provide {\em ab initio} derived tight-binding par…
Phase diagram and superconductivity of Calcium Alanates under pressure
Simone Di Cataldo, Lilia Boeri
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction…
Absence of electron-phonon-mediated superconductivity in hydrogen-intercalated nickelates
Simone Di Cataldo, Paul Worm, Liang Si +1
A recent experiment [X. Ding et al., Nature 615, 50 (2023)] indicates that superconductivity in nickelates is restricted to a narrow window of hydrogen concentration: 0.22 < x < 0.…
Search for ambient superconductivity in the Lu-N-H system
Pedro P. Ferreira, Lewis J. Conway, Alessio Cucciari +7
Motivated by the recent report of room-temperature superconductivity at near-ambient pressure in N-doped lutetium hydride by Dasenbrock et al. [Nature 615, 244 (2023)], we performe…
Quantum lattice dynamics and their importance in ternary superhydride clathrates
Roman Lucrezi, Eva Kogler, Simone Di Cataldo +3
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the…
Metal Borohydrides as high- ambient pressure superconductors
Simone Di Cataldo, Lilia Boeri
The extreme pressures required to stabilize the recently discovered superhydrides represent a major obstacle to their practical application. In this paper, we propose a novel route…
Mapping Superconductivity in High-Pressure Hydrides: The Project
Santanu Saha, Simone Di Cataldo, Federico Giannessi +3
The discovery of high- conventional superconductivity in high-pressure hydrides has helped establish computational methods as a formidable tool to guide material discoveries i…
In-silico synthesis of lowest-pressure high- ternary superhydrides
Roman Lucrezi, Simone Di Cataldo, Wolfgang von der Linden +2
We report the theoretical prediction of two high-performing hydride superconductors BaSiH and SrSiH. They are thermodynamically stable above pressures of and $174\,\t…
High-T Superconductivity in doped boron-carbon clathrates
Simone Di Cataldo, Shadi Qulaghasi, Giovanni B. Bachelet +1
We report a high-throughput ab-initio study of the thermodynamic and superconducting proper- ties of the recently synthesized XBC clathrates. These compounds, in which boro…
LaBH: the first high-T low-pressure superhydride
Simone Di Cataldo, Christoph Heil, Wolfgang von der Linden +1
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures which are…
High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
Santanu Saha, Simone Di Cataldo, Maximilian Amsler +23
In this work we probe the possibility of high-temperature conventional superconductivity in the boron-carbon system, using ab-initio screening. A database of 320 metastable structu…