Potential parent compound of superconductor: Sr2CuM2As2O2 (M = Mn, Fe)

The electronic structure of Sr₂CuMn₂As₂O₂ and Sr₂CuFe₂As₂O₂ are studied by the first-principle calculations. These compounds have a body-centered-tetragonal crystal structure that consists of the CuO₂ layers similar to those in the high-Tc cuprate superconductor, and intermetallic MAs (M = Mn, or Fe) layers similar to the FeAs layers in high-Tc pnictides. Such special structure makes them as interesting candidates for new type of superconductor since they have two types of superconducting layers. However, our calculations indicate that the states in the range from −2.0 eV to +2.0 eV are dominated by Mn-3d or Fe-3d states, while the states of Cu-3d are far away from the Fermi level (in the range from −3.0 eV to −1.0 eV). Such results are significantly different with the Cu-based superconductor, like La₂CuO₄, where the states around Fermi level are dominated by Cu-3d states. Besides, we find that the mean-field magnetic ground state is the checkerboard antiferromagnetic in Cu sublattice and the stripe antiferromagnetic in Fe (or Mn) sublattice.     

过渡金属TM(V,Cr,Mn)掺杂ZnS的电子结构和磁性

采用基于密度泛函理论(DFT)的第一性原理赝势平面波方法,对过渡金属V、Cr、Mn 掺杂ZnS的超晶胞体系进行了几何结构优化,计算了晶格常数、电子结构与磁学性质。研究结果表明：掺入V,Cr后,ZnS表现出明显的半金属性,而掺入Mn后,半金属性不明显;掺入过渡金属TM(V,Cr,Mn)后系统产生的磁矩主要有杂质的3d态电子贡献,且磁矩的大小与过渡金属的电子排布有关。     

Electronic structure and magnetism of YbRhSn

The electronic band structure of YbRhSn has been calculated using the self-consistent full potential nonorthogonal local orbital minimum basis scheme based on the density functional theory. We investigated the electronic structure with the spin-orbit interaction and on-site Coulomb potential for the Yb-derived 4f orbitals to obtain the correct ground state of YbRhSn. The exchange interaction between local f electrons and conduction electrons play an important role in the heavy fermion characters of them. The fully relativistic band structure scheme shows that spin-orbit coupling splits the 4f states into two manifolds, the 4f_7/2 and the 4f_5/2 multiplet.     

Crystal structure, superconductivity and magnetic properties of the superconducting ferromagnets Gd1.4−xDyxCe0.6Sr2RuCu2O10 (x=0–0.6)

The structural, electrical and magnetic properties of the superconducting ferromagnets, Gd_1.4−xDy_xCe_0.6Sr₂RuCu₂O₁₀ (x=0–0.6) are systematically investigated as a function of Dy doping and temperature. These compounds are characterized by high temperature superconductivity (T_c ranging from 20 to 40 K depending upon the Dy content) co-existing with weak ferromagnetism with two magnetic transitions (T_M2 ranging from 95 to 106 K and T_M1 around 120 K). Doping with Dy gives no significant structural changes except for a minor change in the c/a ratio. However the superconducting transition temperature is significantly suppressed and magnetic ordering temperature enhanced on Dy doping. These effects are described and discussed.     

Possible superconductivity in metallic Xenon

Abstract

We report here metallization and possible superconductivity in Xenon when it is subjected to a pressure of the order of 137 GPa. The metal is found to be in the hcp phase at this pressure and our band structure calculations done using the linear muffin-tin orbital method show that the band gap closes around this pressure.     

Electronic structure of layered compounds

The electronic structure of the intercalated graphite compounds XC₆ (X = Ca, Sr, Ba, Yb, and La) has been studied using the linearized augmented plane-wave method. It has been found that the electronic structure of the carbon layers in these compounds is qualitatively different from a two-dimensional graphite structure. A lower critical superconducting-transition temperature in YbC₆, as compared with that in CaC₆, at a higher electron density in the carbon layers can be explained by the strong hybridization of the p states of carbon and the d states of ytterbium near the Fermi level. An increase in the critical temperature would be expected in the compounds XC₆ with Group III metals, for example, in LaC₆.     

Electronic structure of layered uranium compounds from photoemission spectroscopy

We present the photoemission results of two layered tetragonal compounds, the anti-ferromagnet UAsSe and ferromagnet USb₂. We observed intriguing electronic structure for both UAsSe and USb₂, in which relatively dispersive and narrow 5f bands are present. In the vicinity of the Fermi edge we found a very sharp photoemission peak with dispersion of several meV along the Γ to Z direction of the Brillouin zone. We also found a broader, hybridized f-character band with dispersion of several hundred meV along the Γ to X direction. Narrow and dispersive bands in these U-based magnetic materials are reminiscent of band magnetism as previously found in some transition metals.     

Band-dependent quasiparticle dynamics in the hole-doped Ba-122 iron pnictides

We report on band-dependent quasiparticle dynamics in the hole-doped Ba-122 pnictides measured by ultrafast pump-probe spectroscopy. In the superconducting state of the optimal and over hole-doped samples, we observe two distinct relaxation processes: a fast component whose decay rate increases linearly with excitation density and a slow component whose relaxation is independent of excitation strength. We argue that these two components reflect the recombination of quasiparticles in the two hole bands through intraband and interband processes. We also find that the thermal recombination rate of quasiparticles increases quadratically with temperature in all samples. The temperature and excitation density dependence of the decays indicates fully gapped hole bands and nodal or very anisotropic electron bands.     

Unconventional superconductivity pairing induced by antiferromagnetic spin fluctuations in layered organic superconductors

The unconventional character of the superconductivity in organic compounds κ-(ET)₂X is ascribed to an antiferromagnetic spin fluctuation induced pairing. Since the band structure involves two bands (±), we assume that the large amplitude spin fluctuations arise from the band with the best nesting properties (band +), while superconductivity pairing occurs in the other band (-).We show that the nesting properties may mimic either a chemical pressure (deuterization) or a hydrostatic one. Indeed, a change of the nesting ratio t₁/t₂, according to our model, induces a modification of the Fermi surface topology. The spin fluctuations strength in the system is affected and consequently the calculated effective coupling constant of superconductivity for the even-parity singlet pairing channel. Our theory appears to be qualitatively consistent with major experimental reports.     

Theoretical band structure calculation and superconductivity of NbC under pressure

Abstract

We report a theoretical calculation of the band structure and superconductivity of niobium carbide in the NaCl structure under pressure. The effect of pressure on the band structure is obtained by means of the self-consistent linear muffin-tin orbital method. The parameters necessary to calculate the superconducting transition temperature (T_c) are taken from our band structure results. The dependence of total energy on volume is calculated and is in good agreement with other earlier works. The calculated value of the cell parameter is in agreement with the experimental value (8.45 a.u). McMillan formula is used to calculate the value of T_c The calculated values of T_c are compared with the available experimental data.     

Unconventional superconductivity originating from disconnected Fermi surfaces in correlated superconductors : A case study for iron pnictides

We first generally summarize the effect of disconnected Fermi surfaces in spin fluctuation mediated superconductivity. We argue that disconnected Fermi surfaces are favorable in that the sign of the superconducting gap can be changed without nodal lines intersecting the Fermi surface. Then, as an example of actual materials that have disconnected Fermi surfaces, we focus on the iron-based high T_c superconductors. We construct a model that contains all of the five Fe d bands, and apply random-phase approximation. We find that multiple spin fluctuation modes develop due to the nesting between disconnected Fermi surfaces, and the superconductivity originating from the cooperation or competition between these multiple spin fluctuation modes depends on the lattice structure. In particular, the appearance of the Fermi surface around (π, π) in the unfolded Brillouin zone is sensitive to the pnictogen height h_Pn measured from the Fe plane, and the height can act as a switch between high T_c nodeless and low T_c nodal pairings. In the high T_c case, the superconducting gap is fully open on all of the five Fermi surfaces, but changes sign across the nesting vectors that bridge the disconnected Fermi surfaces.     

Review of superconductivity in BiS2-based layered materials

In 2012, a new layered superconductor where BiS₂ layer is the superconducting layer was discovered. So far, seven types of BiS₂-based superconductors and two related superconductors have been discovered. In this article, the diversity of the crystal structure and the physical properties of the BiS₂-based superconductors are reviewed. Furthermore, notable characteristics of superconductivity in the BiS₂ family are introduced. The prospects for raising T_c in this family are proposed on the basis of experimental and theoretical studies.     

Possible coexistence of superconductivity and magnetism in intermetallic NiBi3

NiBi₃ polycrystals were synthesized via a solid state method. X-ray diffraction analysis shows that the main phase present in the sample corresponds to NiBi₃ in a weight fraction of 96.82 % according to the refinement of the crystalline structure. SEM - EDS and XPS analysis reveal a homogeneous composition of NiBi₃, without Ni traces. The powder superconducting samples were studied by performing magnetic measurements. The superconducting transition temperature and critical magnetic fields were determined as , Oe and Oe. The superconducting parameters were , , and κ=5.136. Isothermal measurements below the transition temperature show an anomalous behavior. Above the superconducting transition the compound presents ferromagnetic characteristics up to 750 K, well above the Ni Curie temperature.     

First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc,V, Cr,Mn, Fe,Ni, Cu) doped CoO

We have studied the electronic structure and magnetism of the single transitional metal element X=Sc, V, Cr, Mn, Fe, Ni, Cu-doped CoO systems by first-principles calculations. At X=Sc, Cr, Cu, the binding energy of the doped systems is lower than pure CoO, suggesting that these systems are energetically stable. In the Sc, V, Cr, Mn, Fe, Ni, Cu-doped 2×2×2 CoO supercells, the total magnetic moments are 3.03, 5.64, 6.80, 7.70, 6.93, 2.30 and 1.96 μ_B, respectively. At X=Cr and Fe, the doped CoO systems are half-metallic with a high spin polarization. The large magnetic moment and high spin polarization in the Cr and Fe-doped CoO are important for the design of the spintronic devices.     

Near EF electronic structure of heavily boron-doped superconducting diamond

We have performed soft X-ray angle-resolved photoemission spectroscopy (SXARPES) of a heavily boron-doped superconducting diamond film (T_c=7.2 K) in order to study the electronic structure near the Fermi level (E_F). Careful determination of measured momentum space that across Γ point in the Brillouin zone (BZ) and increase of an energy resolution provide further spectroscopic evidence that E_F is located at the highly dispersive diamond-like bands, indicating that holes at the top of the diamond-like valence band play an essential role for the conducting properties of the heavily boron-doped superconducting diamond for this boron-doping region (effective carrier concentration of 1.6%). The SXARPES intensities at E_F were also mapped out over BZ to obtain experimental Fermi surface sheets and compared with calculations.     

Photoemission spectroscopy in metals:: band structure-Fermi surface–spectral function

Angular resolved photoelectron spectroscopy plays a key role in the study of the electronic structure of solids. We discuss recent methodical developments in its application to metallic systems. These include a new procedure for absolute E(k) band structure determination, which allows complete control of the three-dimensional wave-vector k, as well as a method for Fermi surface mapping based on measurements of the angular photoelectron intensity distribution. Going beyond a simple one-electron picture, we examine under which conditions the photoemission signal can be interpreted in terms of the electron removal spectrum of an interacting electron system and discuss an experimental test on a suitable Fermi liquid metal, which supports this many-body interpretation.     

Prediction of band gap reduction and magnetism in (Cu,S)-codoped ZnO

By employing a density functional theory plane-wave pseudopotential method, we investigated band gap reduction and magnetism as well as electronic structures of (Cu, S)-codoped ZnO. Our calculations indicated that Cu and/or S-doped ZnO can reduce the band gap of ZnO. The (Cu, S)-codoped ZnO has a large band gap reduction of 0.37 eV, two times larger than that in Cu-doped ZnO. S atom has no contribution for the total magnetic moment of (Cu, S)-codoped ZnO, whereas it plays a central role in spin-polarizing of both Cu and S dopants due to strong coupling between Cu 3d and S 3p states. This would offer a new strategy for designing narrow band gap devices with magnetism.     

Electronic structure and optic absorption of phosphorene under strain

We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag direction changes the effective mass components along both directions, while the vertical strain only has significant effect on the effective mass in the armchair direction. The band gap is narrowed by compressive in-plane strain and tensile vertical strain. Under certain strain configurations, the gap is closed and the energy band evolves to the semi-Dirac type: the dispersion is linear in the armchair direction and is gapless quadratic in the zigzag direction. The band-edge optic absorption is completely polarized along the armchair direction, and the polarization rate is reduced when the photon energy increases. Strain not only changes the absorption edge (the smallest photon energy for electron transition), but also the absorption polarization.     

A first-principle prediction on the magnetism and electronic structure of Ti-doped CoO with two O vacancies

The electronic structure and magnetism in Co₁₄Ti₂O₁₄ systems are investigated by using the first-principles calculations. The system of 2 × 2 × 2 Co₁₄Ti₂O₁₆ supercell doped with Ti at 9 and 11 position shows a half-metallic character with a high spin polarization. Based on the above system, we remove two O atoms to form two O vacancies. The two O vacancies near Ti have a huge effect on the electronic structure and magnetic properties of Co₁₄Ti₂O₁₄ system. When O vacancies locate at 1 and 3 positions, the system shows a half-metallic character. For the O vacancies at 6 and 8 positions, the system shows a semiconducting character. The system with O vacancies at 9 and 11 positions is a typical spin gapless semiconductor.