Electronic structure and magnetic properties of rare-earth perovskite gallates from first principles

The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.

Strongly correlated intermetallic rare-earth monoaurides(Ln-Au):Ab-initio study

In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA ＋ U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young＇s modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson＇s ratio, anisotropic ratio,Kleinman parameters and Lame＇s coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature.

Scaling behavior of the thermopower of the archetypal heavy-fermion metal YbRh2Si2

We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as/3-YbA1B4 and the strongly correlated layered cobalt oxide [BiBa0.66K0.3602]CoO2. Using YbRh2Si2 as an example, we demonstrate that the scaling behavior of SIT is violated at the antiferromagnetic phase transition, while both the residual resistivity Po and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects Po and N. To depict the main features of the SIT behavior, we construct a T-B schematic phase diagram of YbRh2Si2. Our calculated SIT for the HF compounds are in good agreement with experimental facts and support our observations.