4 papers
Extending the Feynman variational principle and analytical methods to lattice polarons
S. N. Klimin, J. Tempere, M. Houtput +6
We develop and compare several analytical approximations for the ground state and zero-temperature polaron dispersion in finite-width, nonparabolic conduction bands. The main focus…
Polaron-driven switching of octupolar order in doped 5d double perovskite
Dario Fiore Mosca, Lorenzo Celiberti, Leonid V. Pourovskii +1
We investigate how doping-induced small polarons impact the low-temperature multipolar orders of the double perovskite BaCaOsO. By computing intersite exchange inter…
Hidden orders in spin-orbit entangled correlated insulators
Leonid V. Pourovskii, Dario Fiore Mosca, Lorenzo Celiberti +3
In many materials, ordered phases and their order parameters are easily characterized by standard experimental methods. "Hidden order" refers to a phase transition in which an orde…
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…