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Sökning: WFRF:(Latini Simone)

  • Resultat 1-3 av 3
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1.
  • Hofmann, Niklas, et al. (författare)
  • Link between interlayer hybridization and ultrafast charge transfer in WS 2 -graphene heterostructures
  • 2023
  • Ingår i: 2D Materials. - 2053-1583. ; 10:3
  • Tidskriftsartikel (refereegranskat)abstract
    • Ultrafast charge separation after photoexcitation is a common phenomenon in various van-der-Waals (vdW) heterostructures with great relevance for future applications in light harvesting and detection. Theoretical understanding of this phenomenon converges towards a coherent mechanism through charge transfer states accompanied by energy dissipation into strongly coupled phonons. The detailed microscopic pathways are material specific as they sensitively depend on the band structures of the individual layers, the relative band alignment in the heterostructure, the twist angle between the layers, and interlayer interactions resulting in hybridization. We used time- and angle-resolved photoemission spectroscopy combined with tight binding and density functional theory electronic structure calculations to investigate ultrafast charge separation and recombination in WS2-graphene vdW heterostructures. We identify several avoided crossings in the band structure and discuss their relevance for ultrafast charge transfer. We relate our own observations to existing theoretical models and propose a unified picture for ultrafast charge transfer in vdW heterostructures where band alignment and twist angle emerge as the most important control parameters.
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2.
  • Mortensen, Jens Jorgen, et al. (författare)
  • GPAW: An open Python package for electronic structure calculations
  • 2024
  • Ingår i: Journal of Chemical Physics. - 1089-7690 .- 0021-9606. ; 160:9
  • Tidskriftsartikel (refereegranskat)abstract
    • We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.
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3.
  • Shin, Dongbin, et al. (författare)
  • Simulating Terahertz Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO3
  • 2022
  • Ingår i: Physical Review Letters. - 1079-7114 .- 0031-9007. ; 129:16
  • Tidskriftsartikel (refereegranskat)abstract
    • Recent experiments have demonstrated that light can induce a transition from the quantum paraelectric to the ferroelectric phase of SrTiO3. Here, we investigate this terahertz field-induced ferroelectric phase transition by solving the time-dependent lattice Schrödinger equation based on first-principles calculations. We find that ferroelectricity originates from a light-induced mixing between ground and first excited lattice states in the quantum paraelectric phase. In agreement with the experimental findings, our study shows that the nonoscillatory second harmonic generation signal can be evidence of ferroelectricity in SrTiO3. We reveal the microscopic details of this exotic phase transition and highlight that this phenomenon is a unique behavior of the quantum paraelectric phase.
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  • Resultat 1-3 av 3

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