6 papers
Confinement in metal-organic frameworks as a route to harnessing liquid barocalorics in the solid-state
Ming Zeng, Frederic Rendell-Bhatti, Eamonn T. Connolly +5
Barocaloric (BC) effects at liquid-vapor transitions in hydrofluorocarbons drive most commercial technologies used for heating and cooling in the heating, ventilation and air-condi…
Band-Gap Tunability in Anharmonic Perovskite-like Semiconductors Driven by Polar Electron-Phonon Coupling
Pol BenÃtez, Ruoshi Jiang, Siyu Chen +5
The ability to finely tune optoelectronic properties in semiconductors is crucial for the development of advanced technologies, ranging from photodetectors to photovoltaics. In thi…
Machine Learning-Guided Discovery of Temperature-Induced Solid-Solid Phase Transitions in Inorganic Materials
Cibrán López, Joshua Ojih, Ming Hu +3
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical…
Molecular origins of colossal barocaloric effects in plastic crystals
Ares Sanuy, Carlos Escorihuela-Sayalero, Pol Lloveras +3
In recent years, orientationally disordered crystals, or plastic crystals, have transformed the field of solid-state cooling due to the significant latent heat and entropy changes…
Giant Electron-Phonon Coupling Induced Band-Gap Renormalization in Anharmonic Silver Chalcohalide Antiperovskites
Pol BenÃtez, Siyu Chen, Ruoshi Jiang +6
Silver chalcohalide antiperovskites (CAP), AgXY (X = S, Se; Y = Br, I), are a family of highly anharmonic inorganic compounds with great potential for energy applications. Ho…
Crystal Structure Prediction and Phase Stability in Highly Anharmonic Silver-Based Chalcohalide Anti-Perovskites
Pol BenÃtez, Cibrán López, Cong Liu +4
Silver-based chalcohalide anti-perovskites (CAP), AgBC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrationa…