Journal article

Pressure-driven $4f$ localized-itinerant crossover in heavy-fermion compound ${\mathrm{CeIn}}_{3}$: A first-principles many-body perspective

  • Lu, Haiyan Beijing National Laboratory for Condensed Matter Physics, and Institute of Physics, Chinese Academy of Sciences, Beijing, China - Science and Technology on Surface Physics and Chemistry Laboratory, Jiangyou, China
  • Huang, Li Science and Technology on Surface Physics and Chemistry Laboratory, Jiangyou, China - Department of Physics, University of Fribourg, Switzerland
Published in:
  • Physical Review B. - 2016, vol. 94, no. 7, p. 075132
English The localized-itinerant nature of Ce−4f valence electrons in heavy fermion compound CeIn3 under pressure is studied thoroughly by means of the combination of density functional theory and single-site dynamical mean-field theory. The detailed evolutions of electronic structures of CeIn3, including total and partial density of states, momentum-resolved spectral functions, and valence state histograms, are calculated in a wide pressure range where the corresponding volume compression V/V0∈[0.6,1.0] (here V0 is the experimental crystal volume) at T≅116 K. Upon increasing pressure, two strong peaks associated with the Ce−4f states emerge near the Fermi level, and the c−f hybridization and valence state fluctuation are enhanced remarkably. Moreover, the kinetic and potential energies rise, while the occupancy, total angular momentum, and low-energy scattering rate of the Ce−4f electrons decline with respect to pressure. All the physical observables considered here exhibit prominent kinks or fluctuations in V/V0∈[0.80,0.90], which are probably the desired fingerprints for the Ce −4f localized-itinerant crossover.
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