263 citations · 1.1k across the 28 of their papers we have counts for
28 papers
Visualization of Defect Electronic States in Layered Semiconductor CrSBr
Jonathan Brunette, Joost Aretz, Kiyoung Jo +5
Chromium sulfur bromide (CrSBr) is a layered magnetic semiconducting material combining a rich magnetic phase diagram with axis-dependent electronic and optical properties. While d…
Growth-controlled suppression of electrically active defects in CrSBr
Sara R. Tulchinsky, Sergii Grytsiuk, Shen van Hassel +7
In CrSBr, as in many crystalline materials, the type and density of defects are expected to strongly influence material behavior. Identifying the underlying atomic defect configura…
Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin G. Kleiner, Sonali Joshi, Rohan Joshi +5
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are…
Influence of surface relaxations on scanning probe microscopy images of the charge density wave material 2H-NbSe
Nikhil S. Sivakumar, Joost Aretz, Sebastian Scherb +7
Scanning tunneling microscopy is the method of choice for characterizing charge density waves by imaging the variation in atomic-scale contrast of the surface. Due to the measureme…
Pressure-tuned many-body phases through -K valleytronics in moiré bilayer WSe
Marta Brzezińska, Sergii Grytsiuk, Malte Rösner +2
Recent experiments in twisted bilayer transition-metal dichalcogenides have revealed a variety of strongly correlated phenomena. To theoretically explore their origin, we combine h…
Giant exchange splitting in the electronic structure of A-type 2D antiferromagnet CrSBr
Matthew D. Watson, Swagata Acharya, James E. Nunn +6
We present the evolution of the electronic structure of CrSBr from its antiferromagnetic ground state to the paramagnetic phase above T_N=132 K, in both experiment and theory. Low…
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…
Dielectric environment sensitivity of carbon centres in hexagonal boron nitride
Danis I. Badrtdinov, Carlos Rodriguez-Fernandez, Magdalena Grzeszczyk +11
A key advantage of utilizing van der Waals materials as defect-hosting platforms for quantum applications is the controllable proximity of the defect to the surface or the substrat…
NbCl: A Prototypical Layered Mott-Hubbard Insulator
Sergii Grytsiuk, Mikhail I. Katsnelson, Erik G. C. P. van Loon +1
The Hubbard model provides an idealized description of electronic correlations in solids. Despite its simplicity, the model features a competition between several different phases…
Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr
Alexander N. Rudenko, Malte Rösner, Mikhail I. Katsnelson
Monolayer CrSBr is a recently discovered semiconducting spin-3/2 ferromagnet with a Curie temperature around 146 K. Unlike many other known two-dimensional (2D) magnets, CrSBr has…
Quantum simulator to emulate lower dimensional molecular structure
E. Sierda, X. Huang, D. I. Badrtdinov +7
Bottom-up quantum simulators have been developed to quantify the role of various interactions, dimensionality, and structure in creating electronic states of matter. Here, we demon…
Revised Tolmachev-Morel-Anderson pseudopotential for layered conventional superconductors with nonlocal Coulomb interaction
M. Simonato, M. I. Katsnelson, M. Rösner
We study the effects of static nonlocal Coulomb interactions in layered conventional superconductors and show that they generically suppress superconductivity and reduce the critic…
Controlling magnetic frustration in 1T-TaS via Coulomb engineered long-range interactions
Guangze Chen, Malte Rösner, Jose L. Lado
Magnetic frustrations in two-dimensional materials provide a rich playground to engineer unconventional phenomena such as non-collinear magnetic order and quantum spin-liquid behav…
First principles vs second principles: Role of charge self-consistency in strongly correlated systems
Swagata Acharya, Dimitar Pashov, Alexander N. Rudenko +3
First principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correla…
Common microscopic origin of the phase transitions in TaNiS and the excitonic insulator candidate TaNiSe
Lukas Windgätter, Malte Rösner, Giacomo Mazza +5
The structural phase transition in TaNiSe has been envisioned as driven by the formation of an excitonic insulating phase. However, the role of structural and electronic in…
Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
Lukas Muechler, Danis I. Badrtdinov, Alexander Hampel +3
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects…
Dynamical correlations in single-layer CrI
Yaroslav O. Kvashnin, Alexander N. Rudenko, Patrik Thunström +2
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magneti…
Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
Jan Berges, Erik G. C. P. van Loon, Arne Schobert +2
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon a…
Competing Coulomb and electron-phonon interactions in NbS
E. G. C. P. van Loon, M. Rösner, G. Schönhoff +2
The interplay of Coulomb and electron-phonon interactions with thermal and quantum fluctuations facilitates rich phase diagrams in two-dimensional electron systems. Layered transit…
Interplay of screening and superconductivity in low-dimensional materials
G. Schönhoff, M. Rösner, R. Groenewald +2
A quantitative description of Coulomb interactions is developed for two-dimensional superconducting materials, enabling us to compare intrinsic with external screening effects, suc…
Nonequilibrium Carrier Dynamics in Transition Metal Dichalcogenide Semiconductors
Alexander Steinhoff, Matthias Florian, Malte Rösner +4
When exploring new materials for their potential in (opto)electronic device applications, it is important to understand the role of various carrier interaction and scattering proce…
Valley Plasmonics in the Dichalcogenides
R. E. Groenewald, M. Rösner, G. Schönhoff +2
The rich phenomenology of plasmonic excitations in the dichalcogenides is analyzed as a function of doping. The many-body polarization, the dielectric response function and electro…
Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures
M. Rösner, E. Şaşıoğlu, C. Friedrich +2
We introduce an approach to derive realistic Coulomb interaction terms in free standing layered materials and vertical heterostructures from ab-initio modelling of the correspondin…
Separation of ultrafast spin currents and spin-flip scattering in Co/Cu(001) driven by femtosecond laser excitation via the complex MOKE
J. Wieczorek, A. Eschenlohr, B. Weidtmann +5
Ultrafast magnetization dynamics in metallic heterostructures consists of a combination of local demagnetization in the ferromagnetic constituent and spin-dependent transport contr…