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.
arXiv comment19 pages, 7 figures
References in corpus (49)
- 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
- Pressure evolution of low-temperature crystal structure and bonding of 37 K FeSe superconductor
- Why Does Undoped FeSe Become A High Tc Superconductor Under Pressure?
- The challenge of unravelling magnetic properties in LaFeAsO
- The Unexpected Properties of Alkali Metal Iron Selenide Superconductors
- 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
- Tc=21K in epitaxial FeSe0.5Te0.5 thin films with biaxial compressive strain
- Tight-binding models for the new iron based superconductor materials
- Strong electron correlations in the normal state of FeSe0.42Te0.58
- Unusual band renormalization in the simplest iron based superconductor
- Superconductivity in iron telluride thin films under tensile stress
- Microscopic origin of magnetism and magnetic interactions in ferropnictides
- Pressure-induced high-Tc superconducting phase in FeSe: correlation between anion height and Tc
- Chalcogen-height dependent magnetic interactions and magnetic order switching in FeSeTe
- Isotropic superconducting gaps with enhanced pairing on electron Fermi surfaces in FeTe0.55Se0.45
- From antiferromagnetism to superconductivity in Fe 1+y(Te1-x,Sex) (0 < x < 0.20): a neutron powder diffraction analysis
- Superconductivity in Ru substituted BaFe2-xRuxAs2
- Electronic structure of Fe1.04(Te0.66Se0.34)
- Suppression of superconductivity in FeSe films under tensile strain
- Magnetism, Superconductivity and Stoichiometry in Single Crystals of Fe1+y(Te1-xSx)z
- Control of tetrahedral coordination and superconductivity in FeSe0.5Te0.5 thin films
- Growth conditions, structure, and superconductivity of pure and metal-doped FeTe1-xSex single crystals
- Significant reduction of electronic correlations upon isovalent Ru substitution of BaFe2As2
- What controls the phase diagram and superconductivity in Ru substituted BaFeAs?
- Correlation induced spin freezing transition in FeSe: a dynamical mean field study
- Intergrain effects in the AC susceptibility of polycrystalline LaFeAsO_{0.94}F_{0.06}: comparison with cuprate superconductors
- Induction of superconductivity by sulphur doping in FeTe system and post effect of low temperature oxygen annealing
- Electronic Structure, Localization and Spin-State Transition in Cu-substituted FeSe: FeCuSe
- Superconductivity and Magnetism in YFeGe
- Effects of Ru Substitution on Dimensionality and Electron Correlations in Ba(Fe_{1-x}Ru_x)_2As_2
- Effects of Disorder in FeSe : An Ab Initio Study
- van der Waals interaction in iron-chalcogenide superconductors
- The substitution effects on electronic structure of iron selenide superconductors
- The influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: the First-principles calculations with van der Waals corrections
- Microscopic coexistence of superconductivity and antiferromagnetism in underdoped Ba(Fe1-xRux)2As2
- Strain effects on electronic structure of the iron selenide superconductor
- The Pressure Effects on Electronic Structure of Iron Chalcogenide Superconductors FeSeTe
- Strain effects on the electronic structure of the FeSe0.5Te0.5 superconductor
- Magnetic phase transitions and superconductivity in strained FeTe
- The electronic structure of Co-substituted superconductor probed by soft X-ray spectroscopy and density functional theory
- Electronic structure and Fermi surface of iron-based superconductors R2Fe3Si5 (R = Lu;Y;Sc) from first principles