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Hybridization driving distortions and multiferroicity in rare-earth nickelates
Luca Binci, Michele Kotiuga, Iurii Timrov +1
For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth nickelates, $…
First-principles study of the gap in the spin excitation spectrum of the CrI honeycomb ferromagnet
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
The nature of the gap observed at the zone border in the spin-excitation spectrum of CrI quasi-2D single crystals is still controversial. We perform first-principles calculatio…
Pivotal Role of Intersite Hubbard Interactions in Fe-doped -MnO
Ruchika Mahajan, Arti Kashyap, Iurii Timrov
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped -MnO using density-functional theory with ext…
Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
Iurii Timrov, Francesco Aquilante, Matteo Cococcioni +1
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as we…
HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory
Iurii Timrov, Nicola Marzari, Matteo Cococcioni
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site and inter-site ) in the framework of DFT+ an…
turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
Tommaso Gorni, Oscar Baseggio, Pietro Delugas +2
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in soli…