Effects of Disorder in FeSe : An Ab Initio Study

Using the coherent-potential approximation, we have studied the effects of excess Fe, Se-deficiency, and substitutions of S, Te on Se sub-lattice and Co, Ni and Cu on Fe sub-lattice in FeSe. Our results show that (i) a small amount of excess Fe substantially disorders the Fe-derived bands while Se-deficiency affects mainly the Se-derived bands, (ii) the substitution of S or Te enhances the possibility of Fermi surface nesting, specially in FeSe$_{0.5}$Te$_{0.5}$, in spite of disordering the Se-derived bands, (iii) the electron doping through Co, Ni or Cu disorders the system and pushes down the Fe-derived bands, thereby destroying the possibility of Fermi surface nesting. A comparison of these results with the rigid-band, virtual-crystal and supercell approximations reveals the importance of describing disorder with the coherent-potential approximation.Comment: Redone VCA calculations, and some minor changes. (Accepted for publication in Journal of Physics:Condensed Matter

Pressure evolution of the low-temperature crystal structure and bonding of the superconductor FeSe (Tc=37 K)

FeSe with the PbO structure is a key member of the family of new high-$T_c$ iron pnictide and chalcogenide superconductors, as while it possesses the basic layered structural motif of edge-sharing distorted FeSe$_4$ tetrahedra, it lacks interleaved ion spacers or charge-reservoir layers. We find that application of hydrostatic pressure first rapidly increases $T_c$ which attains a broad maximum of 37 K at $\sim$7 GPa (this is one of the highest $T_c$ ever reported for a binary solid) before decreasing to 6 K upon further compression to $\sim$14 GPa. Complementary synchrotron X-ray diffraction at 16 K was used to measure the low-temperature isothermal compressibility of $\alpha$-FeSe, revealing an extremely soft solid with a bulk modulus, $K_0$ = 30.7(1.1) GPa and strong bonding anisotropy between inter- and intra-layer directions that transforms to the more densely packed $\beta$-polymorph above $\sim$9 GPa. The non-monotonic $T_c$($P$) behavior of FeSe coincides with drastic anomalies in the pressure evolution of the interlayer spacing, pointing to the key role of this structural feature in modulating the electronic properties

High temperature superconductivity (Tc onset at 34K) in the high pressure orthorhombic phase of FeSe

We have studied the structural and superconducting properties of tetragonal FeSe under pressures up to 26GPa using synchrotron radiation and diamond anvil cells. The bulk modulus of the tetragonal phase is 28.5(3)GPa, much smaller than the rest of Fe based superconductors. At 12GPa we observe a phase transition from the tetragonal to an orthorhombic symmetry. The high pressure orthorhombic phase has a higher Tc reaching 34K at 22GPa.Comment: 15 pages, 4 figure

Superconducting and normal phases of FeSe single crystals at high pressure

We report on the synthesis of superconducting single crystals of FeSe, and their characterization by X-ray diffraction, magnetization and resistivity. We have performed ac susceptibility measurements under high pressure in a hydrostatic liquid argon medium up to 14 GPa and we find that TC increases up to 33-36 K in all samples, but with slightly different pressure dependences on different samples. Above 12 GPa no traces of superconductivity are found in any sample. We have also performed a room temperature high pressure X-ray diffraction study up to 12 GPa on a powder sample, and we find that between 8.5 GPa and 12 GPa, the tetragonal PbO structure undergoes a structural transition to a hexagonal structure. This transition results in a volume decrease of about 16%, and is accompanied by the appearance of an intermediate, probably orthorhombic phase

Interplay between magnetism and superconductivity and appearance of a second superconducting transition in alpha-FeSe at high pressure

We synthesized tetragonal alpha-FeSe by melting a powder mixture of iron and selenium at high pressure. Subsequent annealing at normal pressure results in removing traces of hexagonal beta- FeSe, formation of a rather sharp transition to superconducting state at Tc ~ 7 K, and the appearance of a magnetic transition near Tm = 120 K. Resistivity and ac-susceptibility were measured on the annealed sample at hydrostatic pressure up to 4.5 GPa. A magnetic transition visible in ac-susceptibility shifts down under pressure and the resistive anomaly typical for a spin density wave (SDW) antiferromagnetic transition develops near the susceptibility anomaly. Tc determined by the appearance of a diamagnetic response in susceptibility, increases linearly under pressure at a rate dTc/dP = 3.5 K/GPa. Below 1.5 GPa, the resistive superconducting transition is sharp; the width of transition does not change with pressure; and, Tc determined by a peak in drho/dT increases at a rate ~ 3.5 K/GPa. At higher pressure, a giant broadening of the resistive transition develops. This effect cannot be explained by possible pressure gradients in the sample and is inherent to alpha-FeSe. The dependences drho(T)/dT show a signature for a second peak above 3 GPa which is indicative of the appearance of another superconducting state in alpha-FeSe at high pressure. We argue that this second superconducting phase coexists with SDW antiferromagnetism in a partial volume fraction and originates from pairing of charge carriers from other sheets of the Fermi surface