Dynamical mean-field theory within the full-potential methods: Electronic structure of CeIrIn 5 , CeCoIn 5 , and CeRhIn 5
By K. Haule, Chuck-Hou Yee, Kyoo Kim. 2009
413 citations recorded by the source corpus.
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.
Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/977f09b3611ab2853745e1f6a4522c49a395ce16
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In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
Citations in the corpus
- Electrodynamics of correlated electron materials (2011, methodology): “The procedure of embedding the DMFT impurity self-energy to the Kohn-Sham basis was extensively discussed in Haule et al. (2010).”