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PbCu(PO)O is a charge-transfer semiconductor
Lorenzo Celiberti, Lorenzo Varrassi, Cesare Franchini
By means of density functional theory and constrained random phase approximation we analyze the bandstructure of PbCu(PO)O (named LK-99). Our data show that the lead-ph…
Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite FeO(111)
Florian Kraushofer, Matthias Meier, Zdeněk Jakub +7
The (111) facet of magnetite (FeO) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy s…
A Multi-Technique Study of C2H4 Adsorption on Fe3O4(001)
Lena Puntscher, Panukorn Sombut, Chunlei Wang +10
The adsorption/desorption of ethene (C2H4), also commonly known as ethylene, on Fe3O4(001) was studied under ultrahigh vacuum conditions using temperature programmed desorption (TP…
Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
Cesare Tresca, Pietro Maria Forcella, Andrea Angeletti +4
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological ad…
Spin-orbital Jahn-Teller bipolarons
Lorenzo Celiberti, Dario Fiore Mosca, Giuseppe Allodi +11
Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in charge transport and spin-orbitronics. Polarons originate from strong electron-phono…
Real-space investigation of polarons in hematite Fe2O3
Jesus Redondo, Michele Reticcioli, Vit Gabriel +17
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many mate…