First Principle Simulations of Heavy Fermion Cerium Compounds Based on the Kondo Lattice

Abstract

We propose a new framework for first-principle calculations of heavy-fermion materials. These are described in terms of the Kondo lattice Hamiltonian with the parameters extracted from a realistic density functional based calculation which is then solved using continuous-time quantum Monte Carlo method and dynamical mean field theory. As an example, we show our results for the Neel temperatures of Cerium-122 compounds (CeX2Si2 with X=Ru, Rh, Pd, Cu, Ag, and Au) where the general trend around the magnetic quantum critical point is successfully reproduced. Our results are organized on a universal Doniach phase diagram in a semi-quantitative way.

revised to fit in 4 pages, to appear in Phys. Rev. Lett

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• Borderline Magnetism: How Does Adding Magnesium to Paramagnetic CeCo${}_3$ Make a 450 K Ferromagnet with Large Magnetic Anisotropy?
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• The Role of Crystal Symmetry in the Magnetic Instabilities of $\beta$-YbAlB${}_4$ and $\alpha$-YbAlB${}_4$
• Itinerant-localized crossover and orbital dependent correlations for 4$f$ electrons in cerium-based ternary 122 compounds
• Dimensional trend in CePt2In7, Ce-115 compounds, and CeIn3
• Multipolar ordering from dynamical mean field theory with application to CeB6
• A Modern Model Description of Magnetism
• A Contemporary Model Description of Magnetism
• Scaling Between Periodic Anderson and Kondo Lattice Models
• Multiple Quantum Phase Transitions of Plutonium compounds
• CT-X: an efficient continuous-time quantum Monte Carlo impurity solver in Kondo Regime
• Magnetism trends in doped Ce-Cu intermetallics in the vicinity of quantum criticality: realistic Kondo lattice models based on dynamical mean-field theory
• Navigating the trends in the proximity to magnetic quantum critical point and superconductivity for Ce-based heavy-fermion compounds
• Ab initio Disordered Local Moment Approach for a Doped Rare-Earth Magnet
• First-Principles Study of the Fermi Surface Topology of CeCu${}_2$Si${}_2$
• Strong-coupling formula for momentum-dependent susceptibilities in dynamical mean-field theory