3 citations · 6 across the 10 of their papers we have counts for
10 papers
Huge hole injection in tungsten dichalcogenide heterostructures without electric gating: a DFT study
Dawid Ciszewski, Wojciech Grochala
Van der Waals heterostructures based on transition metal dichalcogenides, TMDs, provide a versatile platform for tailoring electronic properties through interlayer charge transfer,…
Superconductivity in MgHCu3 perovskite revisited
Piotr Szkudlarek, Wojciech Grochala
We reexamine the crystal structure, electronic structure, lattice dynamics, phonon dispersion, electron-phonon coupling, and superconducting properties of MgHCu3 perovskite using t…
Evaluating covalency using RIXS spectral weights: Silver fluorides vs. cuprates
Ilya Degtev, Daniel Jezierski, Adrián Gómez Pueyo +9
We investigate the electronic structure of AgF2, AgFBF4, AgF and Ag2O using X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) at the Ag L3 edge. XA…
Chemical capacitor: its concept, functionalities and limits
Łukasz Wolański, Dawid Ciszewski, Piotr Szkudlarek +2
We use density functional theory calculations to study simple but diverse stoichiometries within the novel chemical capacitor (CC) setup. We look at main effects occurring in this…
Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high spin AgIII
Daniel Jezierski, Wojciech Grochala
Based on theoretical calculations, we introduce a new AgIIAgIIIF5 monoclinic polymorph with a rare high spin AgIII. Our analysis of the experimental xray diffraction data available…
Theoretical limits of electron and hole doping in single layer graphene from DFT calculations
Dawid Ciszewski, Wojciech Grochala
Density functional theory calculations suggest a pronounced hole electron doping asymmetry in a single layer graphene. It turns out that a single graphene sheet can sustain doping…
How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
Adrián Gómez Pueyo, Jazmín Aragón Sánchez, Ilya Degtev +11
We use density functional theory calculations to characterize the early stages of fluorination of silver's (100) and (110) surfaces. In the Ag(100) surface, the hollow site is the…
Controlling Orbital Ordering of Intergrowth Structures with Flat [Ag(II)F2] Layers to Mimic Oxocuprates(II)
Daniel Jezierski, Jose Lorenzana, Wojciech Grochala
Based on the Density Functional Theory calculations, we propose a new pathway toward compounds featuring flat [AgF2] layers which mimic [CuO2] layers in high-temperature oxocuprate…
Ternary nickel hydrides: a new platform for unconventional superconductivity and quantum magnetism
Mateusz Domanski, Antonio Santacesaria, Paolo Barone +2
In this letter, we propose ternary nickel hydrides MNiH2 (M = Li, Na) as new materials that mimic cuprate physics but have important differences and interesting properties. Ni-H ba…
BCS superconductivity in ionic hydrides using chemical capacitor setup
Piotr Szudlarek, Christopher Renskers, Elena R. Margine +1
We apply a novel chemical capacitor setup to facilitate metallization of ionic hydrides, LiH and MgH2. It turns out that the amount of holes doped to a single layer of these materi…