Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn5 , CeCoIn5 , and CeRhIn5
Year: 2010
Type: article
Abstract: We implemented the charge self-consistent combination of density-functional theory and dynamical mean-field theory (DMFT) in two full-potential methods, the augmented plane-wave and the linear muffin-tin orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the dynamical mean-field algorithm is described, including the computation of response functions such as transport coefficients. We discuss the implementation of the impurity solvers based on hybridization expansion and an analytic continuation method for self-energy. We also derive the formalism for the bold continuous time quantum Monte Carlo method. We test our method on a classic problem in strongly correlated physics, the isostructural transition in Ce metal. We apply our method to the class of heavy-fermion materials ${\text{CeIrIn}}_{5}$, ${\text{CeCoIn}}_{5}$, and ${\text{CeRhIn}}_{5}$ and show that the $\text{Ce}\text{ }4f$ electrons are more localized in ${\text{CeRhIn}}_{5}$ than in the other two, a result corroborated by experiment. We show that ${\text{CeIrIn}}_{5}$ is the most itinerant and has a very anisotropic hybridization, pointing mostly toward the out-of-plane In atoms. In ${\text{CeRhIn}}_{5}$ we stabilized the antiferromagnetic DMFT solution below 3 K, in close agreement with the experimental Neel temperature.
Source: Physical Review B
Authors: Kristjan Haule, Chuck-Hou Yee, Kyoo Kim
Institution: Rutgers, The State University of New Jersey
Language: Latvian
Subfield: Condensed Matter Physics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1877409772