2026-04-29T22:52:19Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:kg706-sbx37 2026-01-28T12:44:06Z openaire_data community-mcarchive

Timrov, Iurii dos Santos, Flaviano José Binci, Luca Menichetti, Guido Mahajan, Ruchika Marzari, Nicola Timrov, Iurii 2025-12-09 <p>Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains challenging, starting from the self-interaction errors affecting localized and partially filled $d$-orbitals in density-functional theory (DFT) with (semi-)local functionals. In this work, we compare three advanced first-principles approaches for computing magnetic exchange parameters and magnon dispersions in NiO and MnO, all based on a common DFT+$U$ ground state with ab initio Hubbard $U$ values obtained from density-functional perturbation theory. Two methods extract exchange parameters directly: one via total-energy differences using the four-state mapping ($\Delta E$), and the other via the magnetic force theorem (MFT) using infinitesimal spin rotations. Magnon dispersions are then obtained from a Heisenberg Hamiltonian through linear spin-wave theory (LSWT). The third approach, time-dependent density-functional perturbation theory with $U$ (TDDFPT+$U$), yields magnon dispersions directly from the dynamical spin susceptibility, with exchange parameters fitted a posteriori, for comparison, via LSWT. Our results show that TDDFPT+$U$ and the Heisenberg model based on $\Delta E$-derived parameters align well with experimental neutron scattering data, whereas the MFT-based approach shows larger discrepancies, possibly due to some inherent approximations and limitations of the particular implementation used. This study benchmarks the accuracy of state-of-the-art first-principles techniques for spin-wave modeling and contributes to advancing reliable computational tools for the study and design of magnetic materials.</p> application/x-tar text/plain https://doi.org/10.24435/materialscloud:jw-h1 oai:materialscloud.org:kg706-sbx37 mcid:2025.192 eng Materials Cloud https://arxiv.org/abs/2508.12153 https://doi.org/10.1103/gtxm-6vtg https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:78-2m info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode Magnons Magnon dispersion Heisenberg J Spin waves NiO MnO DFT+U Magnetic Force Theorem Four-state mapping analysis time-dependent density-functional perturbation theory Linear spin wave theory Quantum ESPRESSO TB2J Wannier90 Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles info:eu-repo/semantics/other