Probing the electronic structure of pure and dopedCeMIn5(M=Co,Rh<

Abstract

We report calculations of the electric-field gradients ͑EFGs͒ in pure and doped CeMIn 5 ͑M = Co, Rh, and Ir͒ compounds and compare with experiment. The degree to which the Ce 4f electron is localized is treated within various models: the local-density approximation, generalized gradient approximation ͑GGA͒, GGA+ U, and 4f-core approaches. We find that there is a correlation between the observed EFG and whether the 4f electron participates in the band formation or not. We also find that the EFG evolves linearly with Sn doping in CeRhIn 5 , suggesting the electronic structure is modified by doping. In contrast, the observed EFG in CeCoIn 5 doped with Cd changes little with doping. These results indicate that nuclear quadrupolar resonance is a sensitive probe of electronic structure.

Microscopic investigation of electronic inhomogeneity induced by substitutions in a quantum critical metalCeCoIn5

“…To compare with experimental results, the computed spectral frequencies are multiplied by a factor of ∼0.9, which may be attributed to screening of EFGs by conduction electrons in the real lattice. A similar approach has been reported earlier [27]. In both doped cases, these calculations reproduce the main NQR spectral features, e.g., the In(1) NQR lines are rather discrete compared to the In(2) lines.…”

Thermoelectric properties of heavy fermion CeRhIn5 using density functional theory combined with semiclassical Boltzmann theory

“…These results are in good agreement with previous works. 32 The above results on the difference between the effects of localization degree and pressure are also supported and reconrmed by the total and partial up and down DOSs calculated by PBE-GGA, GGA+U and B3PW91 for the three considered volumes of the compound. The DOSs are presented in Fig.…”

Nonuniform glassy electronic phases from competing local orders

“…In materials of the 115 family proximity or coexistence of antiferromagnetic and superconducting phases is now well established, [40][41][42] and experiments indicate an inhomogeneous coexistence of the two orders in a magnetic field. 43,44 Moreover, there is strong evidence that Cd and Hg dopants 45,46 create antiferromagnetic regions in their vicinity, [47][48][49] suggesting that the system is on the border of inhomogeneous coexistence of two orders. The Neel temperature drops precipitously if superconducting transition occurs first.…”