9 papers
A Combined Tight Binding with Machine Learning Potential Model for Magnesium Compounds
Jiwen Yu, Arash A. Mostofi, Andrew Horsfield
We present a model for magnesium-based systems that combines density functional tight binding (DFTB) with MACE, a machine learning interatomic potential (DFTB+MACE). In this model,…
Moiré trapping of quadrupolar excitons in van der Waals trilayers
Indrajit Maity, Arash A. Mostofi, Ãngel Rubio +1
Quadrupolar excitons in van der Waals heterostructures - quantum superpositions of anti-aligned dipolar excitons - offer a novel platform to explore exotic many-body physics, with…
Origin of trapped intralayer Wannier and charge-transfer excitons in moiré materials
Indrajit Maity, Johannes Lischner, Arash A. Mostofi +1
Moiré materials offer a versatile platform for engineering excitons with unprecedented control, promising next-generation optoelectronic applications. While continuum models are w…
Theory and Discovery of Electrides
Chengcheng Xiao, Nicholas Bristowe, Arash A. Mostofi
Electrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, inc…
Magnetic Ordering in Moiré Graphene Multilayers from a Continuum Hartree+U Approach
Christopher T. S. Cheung, Valerio Vitale, Lennart Klebl +5
Recently, symmetry-broken ground states, such as correlated insulating states, magnetic order and superconductivity, have been discovered in twisted bilayer graphene (tBLG) and twi…
Exploring Charge Density Waves in two-dimensional NbSe2 with Machine Learning
Norma Rivano, Francesco Libbi, Chuin Wei Tan +8
Niobium diselenide (NbSe) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, r…