Polarons in materials
Polarons are quasiparticles that easily form in polarizable materials due to the coupling of
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
excess electrons or holes with ionic vibrations. These quasiparticles manifest themselves in …
Critical review of machine learning applications in perovskite solar research
The astonishing progress achieved in perovskite solar cells in recent years has coincided
with the growing interest in machine learning (ML) for material discovery, and the number of …
with the growing interest in machine learning (ML) for material discovery, and the number of …
Structural transitions, octahedral rotations, and electronic properties of A3Ni2O7 rare-earth nickelates under high pressure
Motivated by the recent observation of superconductivity with T c~ 80 K in pressurized
La3Ni2O7, we explore the structural and electronic properties of A 3Ni2O7 bilayer nickelates …
La3Ni2O7, we explore the structural and electronic properties of A 3Ni2O7 bilayer nickelates …
ET-AL: Entropy-targeted active learning for bias mitigation in materials data
Growing materials data and data-driven informatics drastically promote the discovery and
design of materials. While there are significant advancements in data-driven models, the …
design of materials. While there are significant advancements in data-driven models, the …
Is domain knowledge necessary for machine learning materials properties?
New featurization schemes for describing materials as composition vectors in order to
predict their properties using machine learning are common in the field of Materials …
predict their properties using machine learning are common in the field of Materials …
Face-centered cubic carbon as a fourth basic carbon allotrope with properties of intrinsic semiconductors and ultra-wide bandgap
Carbon is considered to exist in three basic forms: diamond, graphite/graphene/fullerenes,
and carbyne, which differ in a type of atomic orbitals hybridization. Since several decades …
and carbyne, which differ in a type of atomic orbitals hybridization. Since several decades …
Modeling polyzwitterion-based drug delivery platforms: A perspective of the current state-of-the-art and beyond
Drug delivery platforms are anticipated to have biocompatible and bioinert surfaces.
PEGylation of drug carriers is the most approved method since it improves water solubility …
PEGylation of drug carriers is the most approved method since it improves water solubility …
Hydrogen adsorption on fcc metal surfaces towards the rational design of electrode materials
CM Lousada, AM Kotasthane - Scientific Reports, 2024 - nature.com
The successful large-scale implementation of hydrogen as an energy vector requires high
performance electrodes and catalysts made of abundant materials. Rational materials …
performance electrodes and catalysts made of abundant materials. Rational materials …
Correlated interface electron gas in infinite-layer nickelate versus cuprate films on
Based on first-principles calculations including a Coulomb repulsion term, we identify trends
in the electronic reconstruction of A NiO 2/SrTiO 3 (001)(A= Pr, La) and A CuO 2/SrTiO 3 …
in the electronic reconstruction of A NiO 2/SrTiO 3 (001)(A= Pr, La) and A CuO 2/SrTiO 3 …
Fundamental difference in the electronic reconstruction of infinite-layer versus perovskite neodymium nickelate films on (001)
Motivated by recent reports of superconductivity in Sr-doped NdNiO 2 films on SrTiO 3
(001)[Nature (London) 572, 624 (2019) NATUAS 0028-0836 10.1038/s41586-019-1496-5] …
(001)[Nature (London) 572, 624 (2019) NATUAS 0028-0836 10.1038/s41586-019-1496-5] …