UAl2:Fine structure of the f bands

The electronic structure of the C15, or cubic-Laves-phase material, UAl2 has been calculated using the linearized relativistic augmented-plane-wave method. The anomalous behavior of the electrical resistivity, specific heat, and magnetic susceptibility can be explained by the fine structure of the density of states near the Fermi energy alone, without the necessity of the introduction of drastic spin fluctuations or many-body effects

Magnetotransport near a quantum critical point in a simple metal

We use geometric considerations to study transport properties, such as the conductivity and Hall coefficient, near the onset of a nesting-driven spin density wave in a simple metal. In particular, motivated by recent experiments on vanadium-doped chromium, we study the variation of transport coefficients with the onset of magnetism within a mean-field treatment of a model that contains nearly nested electron and hole Fermi surfaces. We show that most transport coefficients display a leading dependence that is linear in the energy gap. The coefficient of the linear term, though, can be small. In particular, we find that the Hall conductivity $\sigma_{xy}$ is essentially unchanged, due to electron-hole compensation, as the system goes through the quantum critical point. This conclusion extends a similar observation we made earlier for the case of completely flat Fermi surfaces to the immediate vicinity of the quantum critical point where nesting is present but not perfect.Comment: 11 pages revtex, 4 figure

Influence of Carbon Concentration on the Superconductivity in MgCxNi3

The influence of carbon concentration on the superconductivity (SC) in MgC$_{x}$Ni$_3$ has been investigated by measuring the low temperature specific heat combined with first principles electronic structure calculation. It is found that the specific heat coefficient $\gamma_n=C_{en}/T$ of the superconducting sample ($x\approx1$) in normal state is twice that of the non-superconducting one ($x\approx 0.85$). The comparison of measured $\gamma_n$ and the calculated electronic density of states (DOS) shows that the effective mass renormalization changes remarkably as the carbon concentration changes. The large mass renormalization for the superconducting sample and the low $T_{c}$(7K) indicate that more than one kind of boson mediated electron-electron interactions exist in MgC$_{x}$Ni$_3$.Comment: 4 pages, 4 figure

Magnetism, Critical Fluctuations and Susceptibility Renormalization in Pd

Some of the most popular ways to treat quantum critical materials, that is, materials close to a magnetic instability, are based on the Landau functional. The central quantity of such approaches is the average magnitude of spin fluctuations, which is very difficult to measure experimentally or compute directly from the first principles. We calculate the parameters of the Landau functional for Pd and use these to connect the critical fluctuations beyond the local-density approximation and the band structure.Comment: Replaced with the revised version accepted for publication. References updated, errors corrected, other change

Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations

We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible magnetic orders. Our calculated internal positions of Li and As are in good agreement with experiment. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, and the experimental fact that no magnetic phase transition has been observed at finite temperature is attributed to the tiny inter-layer spin coupling

The effect of the spin-orbit interaction on the band gap of half-metals

The spin-orbit interaction can cause a nonvanishing density of states (DOS) within the minority-spin band gap of half-metals around the Fermi level. We examine the magnitude of the effect in Heusler alloys, zinc-blende half metals and diluted magnetic semiconductors, using first-principles calculations. We find that the ratio of spin-down to spin-up DOS at the Fermi level can range from below 1% (e.g. 0.5% for NiMnSb) over several percents (4.2% for (Ga,Mn)As) to 13% for MnBi.Comment: 5 pages, 3 figure

Calculation of magnetic anisotropy energy in SmCo5

SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult to include in DFT calculations, have been treated within the LDA+U formalism. The large MAE comes mostly from the Sm f-shell anisotropy, stemming from an interplay between the crystal field and the spin-orbit coupling. We found that both are of similar strengths, unlike some other Sm compounds, leading to a partial quenching of the orbital moment (f-states cannot be described as either pure lattice harmonics or pure complex harmonics), an optimal situation for enhanced MAE. A smaller portion of the MAE can be associated with the Co-d band anisotropy, related to the peak in the density of states at the Fermi energy. Our result for the MAE of SmCo5, 21.6 meV/f.u., agrees reasonably with the experimental value of 13-16 meV/f.u., and the calculated magnetic moment (including the orbital component) of 9.4 mu_B agrees with the experimental value of 8.9 mu_B.Comment: Submitted to Phys. Rev.

Electronic structure of fluorides: general trends for ground and excited state properties

The electronic structure of fluorite crystals are studied by means of density functional theory within the local density approximation for the exchange correlation energy. The ground-state electronic properties, which have been calculated for the cubic structures $CaF_{2}$,$SrF_{2}$, $BaF_{2}$, $CdF_{2}$, $HgF_{2}$, $\beta$-$PbF_{2}$, using a plane waves expansion of the wave functions, show good comparison with existing experimental data and previous theoretical results. The electronic density of states at the gap region for all the compounds and their energy-band structure have been calculated and compared with the existing data in the literature. General trends for the ground-state parameters, the electronic energy-bands and transition energies for all the fluorides considered are given and discussed in details. Moreover, for the first time results for $HgF_{2}$ have been presented