Unit

Laboratory of theory and simulation of materials

Laboratory

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Twisted chiral superconductivity in photodoped frustrated Mott insulators

Markus Müller, Jiajun Li

Recent advances in ultrafast pump-probe spectroscopy provide access to hidden phases of correlated matter, including light-induced superconducting states. The theoretical understanding of these nonequilibrium phases remains limited, particularly for correl ...

AMER PHYSICAL SOC2023

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Andrea Fedrigucci, Ivano Eligio Castelli

We developed and implemented a multi-target multi-fidelity workflow to explore the chemical space of antiperovskite materials with general formula X(3)BA (X=Li, Na, Mg) and Pm-3m space group, searching for stable high-performance solid state electrolytes f ...

WILEY-V C H VERLAG GMBH2023

Unconventional Flat Chern Bands and 2e Charges in Skyrmionic Moire Superlattices

Oleg Yazyev, Yifei Guan

The interplay of topological characteristics in real space and reciprocal space can lead to the emergence of unconventional topological phases. In this Letter, we implement a novel mechanism for generating higher-Chern flat bands on the basis of twisted bi ...

AMER CHEMICAL SOC2023

Phonon Self-Energy Corrections: To Screen, or Not to Screen

Nicola Marzari, Samuel Poncé

First-principles calculations of phonons are often based on the adiabatic approximation and on Brillouinzone samplings that might not always be sufficient to capture the subtleties of Kohn anomalies. These shortcomings can be addressed through corrections ...

College Pk2023

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Two-dimensional flat-band systems have recently attracted considerable interest due to the rich physics unveiled by emergent phenomena and correlated electronic states at van Hove singularities. However, the difficulties in electrically detecting the flat- ...

2023

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Heidelberg2023

A myriad of studies and strategies have already been devoted to improving the stability of perovskite films; however, the role of the different perovskite crystal facets in stability is still unknown. Here, we reveal the underlying mechanisms of facet-depe ...

AMER ASSOC ADVANCEMENT SCIENCE2023

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Changpeng Lin, Hong Zhang, Chen Shen, Yong Zhao

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

NATURE PORTFOLIO2023

Active Acoustic Su-Schrieffer-Heeger-Like Metamaterial

Romain Christophe Rémy Fleury, Hervé Lissek, Mathieu François Padlewski, Maxime Volery, Xinxin Guo

An acoustic dimer composed of two electronically controlled electroacoustic resonators is presented with the view of exploring one-dimensional topological phenomena. Active control allows real-time manipulation of the metamaterial’s properties, including i ...

2023

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Selective area epitaxy is a promising approach to definenanowirenetworks for topological quantum computing. However, it is challengingto concurrently engineer nanowire morphology, for carrier confinement,and precision doping, to tune carrier density. We re ...

AMER CHEMICAL SOC2023