Electronic structure of ruthenium-doped iron chalcogenides
arXiv:1412.3961 · doi:10.1063/1.4903957
Abstract
The structural and electronic properties of hypothetical RuFeSe and RuFeTe systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and chalcogen atomic positions in the tetragonal unit cell of iron chalcogenides have been obtained with the use of norm-conserving pseudopotentials. The well known discrepancies between experimental data and DFT-calculated results for structural parameters of iron chalcogenides are related to the semicore atomic states which were frozen in the used here approach. Such an approach yields valid results of the electronic structures of the investigated compounds. The Ru-based chalcogenides exhibit the same topology of the Fermi surface (FS) as that of FeSe, differing only in subtle FS nesting features. Our calculations predict that the ground states of RuSe and RuTe are nonmagnetic, whereas those of the solid solutions RuFeSe and RuFeTe become the single- and double-stripe antiferromagnetic, respectively. However, the calculated stabilization energy values are comparable for each system. The phase transitions between these magnetic arrangements may be induced by slight changes of the chalcogen atom positions and the lattice parameters in the unit cell of iron selenides and tellurides. Since the superconductivity in iron chalcogenides is believed to be mediated by the spin fluctuations in single-stripe magnetic phase, the RuFeSe and RuFeTe systems are good candidates for new superconducting iron-based materials.
19 pages, 7 figures
References in corpus (19)
- Superconductivity at 36 K in beta-Fe1.01Se with the compression of the interlayer separation under pressure
- Near-degeneracy of several pairing channels in multiorbital models for the Fe-pnictides
- Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
- Superconductivity at 27 K in tetragonal FeSe under high pressure
- Superconductivity close to magnetic instability in Fe(Se1-xTex)0.82
- Tellurium substitution effect on superconductivity of the alpha-phase Iron Selenide
- Why Does Undoped FeSe Become A High Tc Superconductor Under Pressure?
- The challenge of unravelling magnetic properties in LaFeAsO
- Superconductivity in S-substituted FeTe
- From (pi, 0) magnetic order to superconductivity with (pi, pi) magnetic resonance in Fe1.02(Te1-xSex)
- Theoretical evidence for strong correlations and incoherent metallic state in FeSe
- Spin Gap and Resonance at the Nesting Wavevector in Superconducting FeSe0.4Te0.6
- Suppression of superconductivity in FeSe films under tensile strain
- Control of tetrahedral coordination and superconductivity in FeSe0.5Te0.5 thin films
- Intergrain effects in the AC susceptibility of polycrystalline LaFeAsO_{0.94}F_{0.06}: comparison with cuprate superconductors
- Effects of Ru Substitution on Dimensionality and Electron Correlations in Ba(Fe_{1-x}Ru_x)_2As_2
- Microscopic coexistence of superconductivity and antiferromagnetism in underdoped Ba(Fe1-xRux)2As2
- Electronic structure and Fermi surface of iron-based superconductors R2Fe3Si5 (R = Lu;Y;Sc) from first principles
- The electronic structure of Co-substituted superconductor probed by soft X-ray spectroscopy and density functional theory