Subscribe to the gold package and get unlimited access to Shamra Academy
Register a new userFirst-Principle Wannier function analysis of the electronic structure of PdTe: Weaker magnetism and superconductivity
107
0
0.0
(
0
)
Ask ChatGPT about the research
No Arabic abstract
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher filling of the Pd $d$-shell, its stronger covalency resulting from the closer energy of the Pd-$d$ and Te-$p$ shells, and the larger crystal field effects of the Pd ion due to its near octahedral coordination all serve to weaken significantly electronic correlations in the particle-hole (spin, charge, and orbital) channel. In comparison to the Fe Chalcogenide e.g., FeSe, we highlight the essential features (quasi-two-dimensionality, proximity to half-filling, weaker covalency, and higher orbital degeneracy) of Fe-based high-temperature superconductors.
rate research
Read More
The electronic structure of the newly discovered superconducting perovskite MgCNi$_3$ is calculated using the LMTO and KKR methods. The states near the Fermi energy are found to be dominated by Ni-d. The Stoner factor is low while the electron-phonon coupling constant is estimated to be about 0.7, which suggests that the material is a conventional type of superconductor where T$_C$ is not affected by magnetic interactions. However, the proximity of the Fermi energy to a large peak in the density of states in conjunction with the reported non-stoichiometry of the compound, has consequences for the stability of the results.
The recent discovery of pressure induced superconductivity in the binary helimagnet CrAs has attracted much attention. How superconductivity emerges from the magnetic state and what is the mechanism of the superconducting pairing are two important issues which need to be resolved. In the present work, the suppression of magnetism and the occurrence of superconductivity in CrAs as a function of pressure ($p$) were studied by means of muon spin rotation. The magnetism remains bulk up to $psimeq3.5$~kbar while its volume fraction gradually decreases with increasing pressure until it vanishes at $psimeq$7~kbar. At 3.5 kbar superconductivity abruptly appears with its maximum $T_c simeq 1.2$~K which decreases upon increasing the pressure. In the intermediate pressure region ($3.5lesssim plesssim 7$~kbar) the superconducting and the magnetic volume fractions are spatially phase separated and compete for phase volume. Our results indicate that the less conductive magnetic phase provides additional carriers (doping) to the superconducting parts of the CrAs sample thus leading to an increase of the transition temperature ($T_c$) and of the superfluid density ($rho_s$). A scaling of $rho_s$ with $T_c^{3.2}$ as well as the phase separation between magnetism and superconductivity point to a conventional mechanism of the Cooper-pairing in CrAs.
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of disconnected hole and electron cylinders and additional hole sections that depend on the specific material. This places the materials in proximity to itinerant magnetism, both due to the high density of states and due to nesting. Comparison of density functional results and experiment provides strong evidence for itinerant spin fluctuations, which are discussed in relation to superconductivity. It is proposed that the intermediate phase between the structural transition and the SDW transition in the oxy-pnictides is a nematic phase.
Based on the first-principles calculations, we have investigated the geometry, binding properties, density of states and band structures of the novel superconductor LaFe1-xCoxAsO and its parent compounds with the ZrCuSiAs structure. We demonstrate that La-O bond and TM-As (TM=Fe or Co) bond are both strongly covalent, while the LaO and TMAs layers have an almost ionic interaction through the Bader charge analysis. Partial substitution of iron with cobalt modify the Fermi level from a steep edge to a flat slope, which explains why in this system Co doping suppresses the spin density wave (SDW) transition.
We provide a band structure with low-energy properties consistent with recent photoemission and quantum oscillations measurements on FeSe, assuming mean-field like s and/or d-wave orbital ordering at the structural transition. We show how the resulting model provides a consistent explanation of the temperature dependence of the measured Knight shift and the spin-relaxation rate. Furthermore, the superconducting gap structure obtained from spin fluctuation theory exhibits nodes on the electron pockets, consistent with the V-shaped density of states obtained by tunneling spectroscopy on this material, and the temperature dependence of the London penetration depth. Our studies prove that the recent experimental observations of the electronic properties of FeSe are consistent with orbital order, but leave open the microscopic origin of the unusual band structure of this material.
Log in to be able to interact and post comments
comments
Fetching comments
Sign in to be able to follow your search criteria
