Hubbard-like Hamiltonians for interacting electrons in s, p and d orbitals

Abstract

Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d orbitals. This paper derives the most general s, p and d orbital Hubbard-like Hamiltonians consistent with the relevant symmetries, and presents them in ways convenient for practical calculations. We use the full configuration interaction method to study p and d orbital dimers and compare results obtained using the correct Hamiltonian and the collinear and vector Stoner Hamiltonians. The Stoner Hamiltonians can fail to describe properly the nature of the ground state, the time evolution of excited states, and the electronic heat capacity.

Updated the paper to make some clarifications and include colour figures

References in corpus (2)

• Magnetic tight-binding and the iron-chromium enthalpy anomaly
• Orbital contribution to the magnetic properties of iron as a function of dimensionality

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