22 papers
Bobkingite, a new coupled sawtooth chain platform
P. Peter Stavropoulos, Aleksandar Razpopov, Harrison LaBollita +3
We investigate the mineral bobkingite, \ce{Cu5(OH)8Cl2(H2O)2}, as a potential realization of the sawtooth chain. Using \textit{ab initio} methods, we estimate the magnetic exchange…
Electronic structure of higher-order layered palladates: LaPdO
Alexander K. Gavrilov, Lidia C. Santander, Antia S. Botana
The square-planar layered nickelates RNiO (R= Nd, ) have been recently shown to be superconducting without the need for chemical doping or pressure. Her…
Persistent structural distortions and absent superconductivity in trilayer nickelate thin films
Abigail Y. Jiang, Maria Bambrick-Santoyo, Lopa Bhatt +14
A new family of high-temperature superconductors was recently discovered in the Ruddlesden-Popper nickelates, where superconductivity emerges concomitant with suppression o…
Electronic structure trends in LaNiO ( Pr, Nd, Sm) from first-principles
Yi-Feng Zhao, Antia S. Botana
The discovery of superconductivity in bilayer LaNiO under pressure has sparked tremendous attention on Ruddlesden-Popper (RP) nickelates. Recently, a higher superconduc…
Electron vs. hole doping in infinite-layer nickelates: electronic structure, magnetism and correlations
Ezra Day-Roberts, Fabio Bernardini, Harrison LaBollita +3
The observation of superconductivity in undoped infinite-layer nickelates NiO ( = rare earth) challenges our current understanding and calls for a re-examination of the u…
Correlated electronic structure of the alternating monolayer-bilayer nickelate LaNiO
Harrison LaBollita, Antia S. Botana
The recent discovery of superconductivity under pressure in Ruddlesden-Popper (RP) nickelates has attracted a great deal of attention. Here, using charge-self consistent density-fu…