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Register a new userSimplicity out of complexity: band structure for W$_{20}$O$_{58}$ superconductor
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Anatoly Slobodchikov
Publication date
2020
fields
Physics
and research's language is
English
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The band structure, density of states, and the Fermi surface of a recently discovered superconductor, oxygen-deficient tungsten oxide WO$_{2.9}$ that is equivalent to W$_{20}$O$_{58}$, studied within the density functional theory (DFT) in the generalized gradient approximation (GGA). Here we show that despite the extremely complicated structure containing 78 atoms in the unit cell, the low-energy band structure is quite feasible. Fermi level is crossed by no more than 10 bands per one spin projection (and even 9 bands per pseudospin projection when the spin-orbit coupling is considered) originating from the $d$-orbitals of tungsten atoms forming zigzag chains.
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The band structure, density of states, and the Fermi surface of a tungsten oxide WO$_{2.9}$ with idealized crystal structure (ideal octahedra WO$_6$ creating a square lattice) is obtained within the density functional theory in the generalized gradient approximation. Because of the oxygen vacancies ordering this system is equivalent to the compound W$_{20}$O$_{58}$ (Magn{e}li phase), which has 78 atoms in unit cell. We show that 5$d$-orbitals of tungsten atoms located immediately around the voids in the zigzag chains of edge-sharing octahedra give the dominant contribution near the Fermi level. These particular tungsten atoms are responsible of a low-energy properties of the system.
Electrical resistivity, magnetic susceptibility, and specific heat measurements on single crystals of La$Tr_2$Al$_{20}$ with $Tr$ = Mo and W revealed that these compounds exhibit superconductivity with transition temperatures $T_c$ = 3.22 and 1.81 K, respectively, achieving the highest values in the reported La$Tr_2$Al$_{20}$ compounds. There appears a positive correlation between $T_c$ and the electronic specific heat coefficient, which increases with increasing the number of $4d$- and $5d$-electrons. This finding indicates that filling of the upper $e_g$ orbitals in the $4d$ and $5d$ bands plays an essential role for the significant enhancement of the superconducting condensation energy. Possible roles played by the $d$ electrons in the strongly correlated electron phenomena appearing in $RTr_{2}$Al$_{20}$ are discussed.
We have performed high-resolution angle-resolved photoemission spectroscopy on FeSe superconductor (Tc ~ 8 K), which exhibits a tetragonal-to-orthorhombic structural transition at Ts ~ 90 K. At low temperature we found splitting of the energy bands as large as 50 meV at the M point in the Brillouin zone, likely caused by the formation of electronically driven nematic states. This band splitting persists up to T ~ 110 K, slightly above Ts, suggesting that the structural transition is triggered by the electronic nematicity. We have also revealed that at low temperature the band splitting gives rise to a van Hove singularity within 5 meV of the Fermi energy. The present result strongly suggests that this unusual electronic state is responsible for the unconventional superconductivity in FeSe.
The transition temperature Tc~26 K of the recently discovered superconductor LaFeAs(O,F) has been demonstrated to be extremely sensitive to the lanthanide ion, reaching 55 K for the Sm containing oxypnictides. Therefore, it is important to determine how the moment on the lanthanide affects the overall magnetism in these systems. Here we report a neutron diffraction study of the Nd oxypnictides. Long ranged antiferromagnetic order is apparent in NdFeAsO below 1.96 K. Rietveld refinement shows that both Fe and Nd magnetic ordering are required to describe the observed data with the staggered moment 1.55(4) Bohr magneton per Nd and 0.9(1) Bohr magneton per Fe at 0.3 K. The other structural properties such as the tetragonal-orthorhombic distortion are found to be very similar to those in LaFeAsO. Neither the magnetic ordering nor the structural distortion occur in the superconducting sample NdFeAsO0.80F0.20 at any temperatures down to 1.5 K.
We have performed high-resolution angle-resolved photoemission spectroscopy on heavily overdoped KFe_2As_2 (transition temperature (Tc = 3 K). We observed several renormalized bands near the Fermi level with a renormalization factor of 2-4. While the Fermi surface (FS) around the Brillouin-zone center is qualitatively similar to that of optimally-doped Ba_{1-x}K_xFe_2As_2 (x = 0.4; Tc = 37 K), the FS topology around the zone corner (M point) is markedly different: the two electron FS pockets are completely absent due to excess of hole doping. This result indicates that the electronic states around the M point play an important role in the high-Tc superconductivity of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ and suggests that the interband scattering via the antiferromagnetic wave vector essentially controls the Tc value in the overdoped region.
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