524 citations · 2.2k across the 83 of their papers we have counts for
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Proximity-induced charge density waves in a moiré heterobilayer
Christopher T. S. Cheung, Arash A. Mostofi, Johannes Lischner
Twisted heterobilayers of two-dimensional materials have emerged as a platform for studying emergent phases of matter. In this work, we investigate charge density waves (CDW) in a…
Exciton multipolarity controls coherent and squeezed phonons in van der Waals heterostructures
Indrajit Maity, Arash A. Mostofi, Johannes Lischner +1
Photoexcitation-driven changes in the electronic distribution displace atoms, generating coherent phonons on ultrafast timescales. Two-dimensional (2D) materials and their heterost…
Moiré trapping of quadrupolar excitons in van der Waals trilayers
Indrajit Maity, Arash A. Mostofi, Ángel 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…
Phase engineering of 1T and 1T CrS2 and Cr2S3 by MOCVD
Haoyu Bai, Gareth R. M Tainton, Mauro Och +21
Layered Cr-chalcogenides compounds offer a rich range of crystal phases with different magnetic properties some of which have been predicted only but not experimentally verified. H…
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 wi…
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…
Atomistic theory of twist-angle dependent intralayer and interlayer exciton properties in twisted bilayer materials
Indrajit Maity, Arash A. Mostofi, Johannes Lischner
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of the…
Coexisting charge density waves in twisted bilayer NbSe2
Christopher T. S. Cheung, Zachary A. H. Goodwin, Yixuan Han +3
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states…
Atomistic theory of hot carrier relaxation in large plasmonic nanoparticles
S. M. João, Hanwen Jin, Johannes Lischner
Recently, there has been significant interest in harnessing hot carriers generated from the decay of localized surface plasmons in metallic nanoparticles for applications in photoc…
Optical Properties of Charged Defects in Monolayer MoS
Martik Aghajanian, Arash A. Mostofi, Johannes Lischner
We present theoretical calculations of the optical spectrum of monolayer MoS with a charged defect. In particular, we solve the Bethe-Salpeter equation based on an atomistic ti…
Breakdown of phonon band theory in MgO
Gabriele Coiana, Johannes Lischner, Paul Tangney
We present a series of detailed images of the distribution of kinetic energy among frequencies and wavevectors in the bulk of an MgO crystal as it is heated slowly until it melts.…
Combining the -Self-Consistent-Field and GW Methods for Predicting Core Electron Binding Energies in Periodic Solids
Juhan Matthias Kahk, Johannes Lischner
For the computational prediction of core electron binding energies in solids, two distinct kinds of modelling strategies have been pursued: the -Self-Consistent-Field method bas…
Theory of hot-carrier generation in bimetallic plasmonic catalysts
Hanwen Jin, Matias Herran, Emiliano Cortes +1
Bimetallic nanoreactors in which a plasmonic metal is used to funnel solar energy towards a catalytic metal have recently been studied experimentally, but a detailed theoretical un…
Dirac half-semimetallicity and antiferromagnetism in graphene nanoribbon/hexagonal boron nitride heterojunctions
Nikita V. Tepliakov, Ruize Ma, Johannes Lischner +3
Half-metals have been envisioned as active components in spintronic devices by virtue of their completely spin-polarized electrical currents. Actual materials hosting half-metallic…
Accelerating GW calculations through machine learned dielectric matrices
Mario G. Zauchner, Andrew Horsfield, Johannes Lischner
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficu…
Electrons surf phason waves in moiré bilayers
Indrajit Maity, Arash A. Mostofi, Johannes C. Lischner
We investigate the effect of thermal fluctuations on the atomic and electronic structure of a twisted MoSe/WSe heterobilayer using a combination of classical molecular…
Phason-mediated interlayer exciton diffusion in WS2/WSe2 moiré heterostructure
Antonio Rossi, Jonas Zipfel, Indrajit Maity +13
Moiré potentials in two-dimensional materials have been proven to be of fundamental importance to fully understand the electronic structure of van der Waals heterostructures, from…
Effect of Coulomb impurities on the electronic structure of magic angle twisted bilayer graphene
Muhammad Sufyan Ramzan, Zachary A. H. Goodwin, Arash A. Mostofi +2
In graphene, charged defects break the electron-hole symmetry and can even give rise to exotic collapse states when the defect charge exceeds a critical value which is proportional…
Combining time-dependent density functional theory and the SCF approach for accurate core-electron spectra
Marcus Annegarn, Juhan Matthias Kahk, Johannes Lischner
Spectroscopies that probe electronic excitations from core levels into unoccupied orbitals, such as X-ray absorption spectroscopy and electron energy loss spectroscopy, are widely…
Fully relativistic /Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
Bradford A. Barker, Jack Deslippe, Johannes Lischner +5
Computing the quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating c…
Plasmon-induced hot carriers from interband and intraband transitions in large noble metal nanoparticles
Hanwen Jin, Juhan Matthias Kahk, Dimitrios A. Papaconstantopoulos +2
Hot electrons generated from the decay of localized surface plasmons in metallic nanostructures have the potential to transform photocatalysis, photodetection and other optoelectro…
Electronic Structure of Monolayer and Bilayer Black Phosphorus with Charged Defects
Martik Aghajanian, Arash A. Mostofi, Johannes Lischner
We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened de…
Predicting Core Electron Binding Energies in Elements of the First Transition Series Using the -Self-Consistent-Field Method
Juhan Matthias Kahk, Johannes Lischner
The -Self-Consistent-Field (SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for…