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cond-mat.mtrl-sci2024
Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization
Jakob Baumsteiger, Lorenzo Celiberti, Patrick Rinke +2
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging…
cond-mat.mtrl-sci2023
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…