Faculty of Physics: Research Data

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Browsing Faculty of Physics: Research Data by Subject "DFT"

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  • Research Data
    Ab initio study of highly tunable charge transfer in β-RuCl3/graphene heterostructures
    2024-06-25
    Razpopov, Aleksandar orcid-logo
    Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of self-integrated atomic wires of $\beta$-RuCl$_3$ on graphite suggest these materials as versatile candidates to investigate these effects. Here we present detailed first principles calculations on the charge transfer and electronic structure of $\beta$-RuCl$_3$/graphene heterostructures and provide a comparison with the work function analysis of the related honeycomb family members $\alpha$-RuX$_3$ (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX$_3$ in all cases, which is sensitively dependent on the distance between the two layers. Furthermore, strain effects due to lattice mismatch control the magnetization which itself has a strong effect on the charge transfer. Charge accumulation in $\beta$-RuCl$_3$ strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices.
      16
  • Research Data
    Theory data for: Tuning superconductivity and spin-vortex instabilities in CaKFe4As4 through in-plane antisymmetric strains CaKFe 4 As 4 through in-plane antisymmetric strains
    2024-05-13
    Valadkhani, Adrian 
    Here we present the data for "Tuning superconductivity and spin-vortex instabilities in CaKFe4As4 through in-plane antisymmetric strains CaKFe 4 As 4 through in-plane antisymmetric strains". Given are the SCF input files, and the first ouput file. To obtain the full data with charge densities one can rerun the calculations. It is split to the magnetic orders: hedgehog, and stripe order. Each order has the subdirectories for ground state and strain. The ground state case was used to get a first preconverged charge densities. All other runs are based on this charge density. The strain directories contain two further subdirectory for the type of strain. One is diagonal the other one along the a axis. For both strain cases four different strain values where calculated.
      59  6