Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
Year: 2006
Type: article
Abstract: We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising $({\mathrm{Z}}_{2})$. We then calculate the ${t}_{2g}$ spectral functions of ${\mathrm{Sr}}_{2}{\mathrm{RuO}}_{4}$ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.
Source: Physical Review B
Language: English
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1984436469