First-principles theory of the orbital magnetization

Abstract

We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals Fe, Co, and Ni, by taking into account the contribution of the interstitial regions neglected so far in literature. We also use the orbital magnetization to compute the EPR $g$-tensor in molecules and solids. The present approach reproduces the $g$-tensor obtained by linear response (LR), when the spin-orbit can be treated as a perturbation. However, it can also be applied to radicals and defects with an orbital-degenerate ground-state or containing heavy atoms, that can not be properly described by LR.

6 pages, 6 tables; two new tables added in the auxiliary material

References in corpus (6)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Berry phase correction to electron density of states in solids
• Orbital magnetization in periodic insulators
• Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
• Quantum Theory of Orbital Magnetization and its Generalization to Interacting Systems
• Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory

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