Dynamical correlations in single-layer 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CrI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>

Kvashnin, Yaroslav; Руденко, А. Н.; Thunström, Patrik; Rösner, Malte; Katsnelson, M. I.

doi:10.1103/physrevb.105.205124

Cited by 12 publications

(5 citation statements)

References 78 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, in recent days, DMFT has been proven to be a reliable and well-controlled approximation to study correlation effects in bulk solids as well as for two-dimensional systems 42 . Recent studies on 2D or layered materials reported that DFT + DMFT technique describes the electronic and magnetic properties more accurately than DFT + U or standard DFT [43][44][45] .…”

Section: Effective Hubbard Parametersmentioning

confidence: 99%

Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory

et al. 2023

View full text Add to dashboard Cite

The FenGeTe2 systems are recently discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to FenGeTe2 class are special because they show site-dependent magnetic behavior. We focus on the critical evaluation of magnetic properties and electron correlation effects in FenGeTe2 (n = 3, 4, 5) (FGT) systems performing first-principles calculations. Three different ab initio approaches have been used primarily, viz., (i) standard density functional theory (GGA), (ii) incorporating static electron correlation (GGA + U) and (iii) inclusion of dynamic electron correlation effect (GGA + DMFT). Our results show that GGA + DMFT is the more accurate technique to correctly reproduce the magnetic interactions, experimentally observed transition temperatures and electronic properties. The inaccurate values of magnetic moments, exchange interactions obtained from GGA + U make this method inapplicable for the FGT family. Correct determination of magnetic properties for this class of materials is important since they are promising candidates for spin transport and spintronic applications at room temperature.

show abstract

Section: Effective Hubbard Parametersmentioning

confidence: 99%

Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory

et al. 2023

View full text Add to dashboard Cite

show abstract

“…By decreasing U from 0.5 to 0 eV, we observe a bandgap reduction of 140 meV, qualitatively comparable to the experimental value of bandgap reduction achieved by ramping V g from −40 to +40 V (Δ n = 4.02 × 10 12 cm –2 ). We thus conclude that the large bandgap renormalization observed here is mainly attributed to the gate-induced electron doping of CrBr 3 , causing a decrease of U due to the enhanced screening of Coulomb interactions. , …”

Section: Resultsmentioning

confidence: 48%

Gate-Tunable Renormalization of Spin-Correlated Flat-Band States and Bandgap in a 2D Magnetic Insulator

et al. 2023

View full text Add to dashboard Cite

Emergent quantum phenomena in two-dimensional van der Waal (vdW) magnets are largely governed by the interplay between exchange and Coulomb interactions. The ability to precisely tune the Coulomb interaction enables the control of spin-correlated flat-band states, band gap, and unconventional magnetism in such strongly correlated materials. Here, we demonstrate a gate-tunable renormalization of spin-correlated flat-band states and bandgap in magnetic chromium tribromide (CrBr3) monolayers grown on graphene. Our gate-dependent scanning tunneling spectroscopy (STS) studies reveal that the interflat-band spacing and bandgap of CrBr3 can be continuously tuned by 120 and 240 meV, respectively, via electrostatic injection of carriers into the hybrid CrBr3/graphene system. This can be attributed to the self-screening of CrBr3 arising from the gate-induced carriers injected into CrBr3, which dominates over the weakened remote screening of the graphene substrate due to the decreased carrier density in graphene. Precise tuning of the spin-correlated flat-band states and bandgap in 2D magnets via electrostatic modulation of Coulomb interactions not only provides effective strategies for optimizing the spin transport channels but also may exert a crucial influence on the exchange energy and spin-wave gap, which could raise the critical temperature for magnetic order.

show abstract

“…Instead, we performed selected calculations using a hybrid functional (PBE0 [ 57 ]), a strategy that often provides a very favorable description of quasiparticle energies [ 58 ] and which has been considered preferable over DFT + U calculations [ 59 ]. In fact, in certain materials, the DFT + U approach has been found to deviate further from DFT plus dynamic mean-field theory calculations than pure, semilocal DFT [ 60 ].…”

Section: Methodsmentioning

confidence: 99%

Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials

Strasser,

Wieser,

Zojer

2024

IJMS

View full text Add to dashboard Cite

The present study focuses on the spin-dependent vibrational properties of HKUST-1, a metal–organic framework with potential applications in gas storage and separation. Employing density functional theory (DFT), we explore the consequences of spin couplings in the copper paddle wheels (as the secondary building units of HKUST-1) on the material’s vibrational properties. By systematically screening the impact of the spin state on the phonon bands and densities of states in the various frequency regions, we identify asymmetric -COO- stretching vibrations as being most affected by different types of magnetic couplings. Notably, we also show that the DFT-derived insights can be quantitatively reproduced employing suitably parametrized, state-of-the-art machine-learned classical potentials with root-mean-square deviations from the DFT results between 3 cm−1 and 7 cm−1. This demonstrates the potential of machine-learned classical force fields for predicting the spin-dependent properties of complex materials, even when explicitly considering spins only for the generation of the reference data used in the force-field parametrization process.

show abstract

Dynamical correlations in single-layer CrI3

Cited by 12 publications

References 78 publications

Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory

Unraveling effects of electron correlation in two-dimensional FenGeTe2 (n = 3, 4, 5) by dynamical mean field theory

Gate-Tunable Renormalization of Spin-Correlated Flat-Band States and Bandgap in a 2D Magnetic Insulator

Predicting Spin-Dependent Phonon Band Structures of HKUST-1 Using Density Functional Theory and Machine-Learned Interatomic Potentials

Contact Info

Product

Resources

About