Dynamical mean-field theory within the full-potential methods: Electronic structure ofCeIrIn5,CeCoIn5, and

Kristjan Haule

¹

,

Chuck-Hou Yee

²

,

Kyoo Kim

³

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 selfenergy. 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 CeIrIn5, CeCoIn5 and CeRhIn5 and show that the Ce 4f electrons are more localized in CeRhIn5 than in the other two, a result corroborated by experiment. We show that CeIrIn5 is the most itinerant and has a very anisotropic hybridization, pointing mostly towards the out-of-plane In atoms. In CeRhIn5 we stabilized the antiferromagnetic DMFT solution below 3 K, in close agreement with the experimental Néel temperature.

γ−αIsostructural Transition in Cerium

“…et al], is patterned after the LDA+DMFT work of Ref. [2]. Using the same interface, basis set, projectors onto the correlated orbitals, enables a meaningful comparison between the two methods.…”

“…In this work, we illustrate zero-temperature first-principle calculations which clearly demonstrate that the γ-α transition is induced by the interplay between the electron-electron Coulomb interaction and the spin-orbit coupling. We address the still unresolved problem on the existence of a second low-T critical point, i.e., whether the energetic effects alone are sufficient or not to induce the γ-α transition at zero temperature.The γ-α iso-structural transition in Cerium [1] was discovered in 1949 [2]. Since then, a lot of theoretical and experimental work has been devoted to its understanding.…”

“…The γ-α iso-structural transition in Cerium [1] was discovered in 1949 [2]. Since then, a lot of theoretical and experimental work has been devoted to its understanding.…”

“…(1) What is the role of the spin-orbit interaction (SOC) for the volume-collapse? (2) What is the fate of the pressure-temperature transition-line at very low temperatures [16][17][18]? (3) Can a first-principle based theory be made computationally efficient so as to access both the γ and the α Cerium at zero temperature?…”

Phase Diagram and Electronic Structure of Praseodymium and Plutonium

“…[7][8][9][10][11]. LDA þ DMFT has been implemented in different basis sets, such as the linearized augmented plane wave (LAPW) [12,13], plane-wave pseudopotentials [14], the projector-augmented wave method [15], and linearized muffin-tin orbitals [16]. Another important approachwhich is not as accurate as DMFT but has the advantage to be less computationally demanding-is the Gutzwiller approximation (GA) [17][18][19], which was first implemented to study real solids in Ref.…”