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- Interdisciplinary Centre for Security, Reliability and TrustLU193 papers
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140 papers · 1 filter
Artificial Intelligence in Materials Science and Engineering: Current Landscape, Key Challenges, and Future Trajectorie
Iman Peivaste, Salim Belouettar, Francesco Mercuri +15
Artificial Intelligence is rapidly transforming materials science and engineering, offering powerful tools to navigate complexity, accelerate discovery, and optimize material desig…
Electronic and optical properties of native point defects in CuInS and CuGaS
Henry Phillip Fried, Daniel Barragan-Yani, Ludger Wirtz
We present a detailed study of common intrinsic defects in CuInS and CuGaS using the Heyd, Scuseria and Ernzerhof (HSE) hybrid functional scheme. The impact of the two HSE…
An underdog story: Re-emergence of a polar instability at high pressure in KNbO3
Mohamad Baker Shoker, Sitaram Ramakrishnan, Boris Croes +12
Ferroelectricity in perovskites is known to be suppressed by a moderate hydrostatic pressure. The notion that a polar instability should reappear in a higher pressure regime is wel…
Extrinsic nature of the polarization in hafnia ferroelectrics
Binayak Mukherjee, Natalya S. Fedorova, Jorge Íñiguez-González
Hafnia and related fluorites defy our understanding of ferroelectricity, even if we restrict ourselves to the intrinsic properties of ideal crystals. Here we focus on a critical pu…
Guidelines for the optimization of hafnia-based ferroelectrics through superlattice engineering
Johanna van Gent, Binayak Mukherjee, Ewout van der Veer +5
Hafnia-based ferroelectrics are revolutionizing the data storage industry and the field of ferroelectrics, with improved materials and devices being reported monthly. However, full…
Sodium induced beneficial effects in wide bandgap Cu(In,Ga)S2 solar cell with 15.7% efficiency
Arivazhagan Valluvar Oli, Kulwinder Kaur, Michele Melchiorre +10
This study underscores the pivotal role of sodium (Na) supply in optimizing the optoelectronic properties of wide bandgap (~1.6 eV) Cu(In,Ga)S2 (CIGS) thin film absorbers for high…