5 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…
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…
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-…
A method for the automatic generation of a minimal basis set of structural templates for material phase-space exploration
Caja Annweiler, Simone Di Cataldo, Maurits W. Haverkort +1
We present a novel method for predicting binary phase diagrams through the automatic construction of a minimal basis set of representative templates. The core assumption is that an…