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cond-mat.mtrl-sci2024
Inversion of Dislocation-Impurity Interactions in -Fe under Magnetic State Changes
Franco Moitzi, Lorenz Romaner, Andrei V. Ruban +3
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various \textit{3d} elements \textemdash V, Cr, Mn, Cu, Ni, and Co \textemdash in…
cond-mat.mtrl-sci2024
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBiTe with Diffusion Monte Carlo
Swarnava Ghosh, Jeonghwan Ann, Seoung-Hun Kang +6
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological in…