360 citations · 616 across the 10 of their papers we have counts for
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An Exchange-Correlation Functional for Fast and Accurate Modeling of Ferroelectric Perovskites
Owain T. Beynon, Chiara Gattinoni
We present a novel exchange correlation functional, C09x-PBEc, which combines C09 exchange with PBE correlation, to accurately model the ferroelectric properties of perovskites whi…
Non-equilibrium Effects in Vibrational Modes Pumped by Inelastic Tunneling
Chi Ming Yim, Owain T. Beynon, Seunghyun Khim +2
The properties of strongly correlated electron materials exhibit a surprising sensitivity to small lattice distortions, providing an opportunity for their tuning by selective disto…
A strong polarizing field in thin-film paraelectrics
Chiara Gattinoni, Nicola A. Spaldin
The surface charge associated with the spontaneous polarization in ferroelectrics is well known to cause a depolarizing field that can be particularly detrimental in the thin-film…
Magnetoelectric effect in hydrogen harvesting: magnetic field as a trigger of catalytic reactions
Donghoon Kim, Ipek Efe, Harun Torlakcik +11
Magnetic fields have been regarded as an additional stimulus for electro- and photocatalytic reactions, but not as a direct trigger for catalytic processes. Multiferroic/magnetoele…
Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite
Nicola A Spaldin, Ipek Efe, Marta D Rossell +1
We review the concept of surface charge, first in the context of the polarization in ferroelectric materials, and second in the context of layers of charged ions in ionic insulator…
On the happiness of ferroelectric surfaces and its role in water dissociation: the example of bismuth ferrite
Ipek Efe, Nicola A. Spaldin, Chiara Gattinoni
We investigate, using density functional theory, how the interaction between the ferroelectric polarization and the chemical structure of the (001) surfaces of bismuth ferrite infl…
Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni +9
The delicate balance between H-bonding and van der Waals interactions determine the stability,structure and chirality of many molecular and supramolecular aggregates weakly adsorbe…
Understanding corrosion inhibition with van der Waals DFT methods: the case of benzotriazole
Chiara Gattinoni, Angelos Michaelides
The corrosion of materials is an undesirable and costly process affecting many areas of technology and everyday life. As such, considerable effort has gone into understanding and p…
Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides
Chiara Gattinoni, Angelos Michaelides
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational te…