Tetragonal-phase SnOFeSe: A possible parent compound of FeSe-based superconductor

Abstract

Recent experiments have reported that inserting metal atoms or small molecules in between the FeSe layers of $\beta$-FeSe can significantly enhance the superconducting transition temperature. Here, based on first-principles electronic structure calculations, we propose a stable compound SnOFeSe by alternatively stacking the SnO and $\beta$-FeSe layers. The predicted SnOFeSe has the same tetragonal structure as the well-known FeAs-based compound LaOFeAs, meanwhile their electronic structures in the nonmagnetic state are quite similar. The magnetic ground state of SnOFeSe is predicted to be the dimer antiferromagnetic (AFM) state, which is energetically only 2.77 (2.15) meV/Fe lower than the trimer (dimer-trimer-dimer-trimer) AFM state, indicating that strong magnetic fluctuations might be induced via slight modulation. Interestingly, SnOFeSe is at the verge of metal-insulator transition in these low-energy magnetic states, hence bridging the metallic parent compounds of iron-based superconductors and the insulating ones of cuprate superconductors. With the reduced dimensionality, monolayer SnOFeSe also shows great similarities in the electronic and magnetic properties to its bulk phase. Given that SnOFeSe is adjacent to magnetic frustration and resembles LaOFeAs in both crystal and electronic structures, we suggest that SnOFeSe is a possible superconductor parent compound, which may provide a promising platform to study the interplay between magnetism and unconventional superconductivity in FeSe-derived materials.

arXiv comment8 pages, 7 figures, 2 tables

References in corpus (53)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BoltzTraP. A code for calculating band-structure dependent quantities
• Two and one-dimensional honeycomb structures of silicon and germanium
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Monolayer honeycomb structures of group IV elements and III-V binary compounds
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• Superconductivity at 43 K in Samarium-arsenide Oxides $SmFeAs{O}_{1-x}{F}_x$
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• Superconductivity at 41 K and its competition with spin-density-wave instability in layered CeO${}_{1-x}$F${}_x$FeAs
• The superconductivity at 18 K in LiFeAs system
• Arsenene: Two-dimensional buckled and puckered honeycomb arsenic systems
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• Superconductivity at 27 K in tetragonal FeSe under high pressure
• Pnictogen height as a possible switch between high-T_c nodeless and low-T_c nodal pairings in the iron based superconductors
• Superconductivity at 25 K in hole doped $(L{a}_{1-x}S{r}_x)OFeAs$
• The Structural Phase Transition in FeSe (Fe1+dSe)
• Fe-based high temperature superconductivity with Tc=31K bordering an insulating antiferromagnet in (Tl,K)FexSe2 Crystals
• Enhancement of superconducting transition temperature of FeSe by intercalation of a molecular spacer layer
• Structure determination and coexistence of superconductivity and antiferromagnetic order in (Li0.8Fe0.2)OHFeSe
• Reemerging superconductivity at 48 K across quantum criticality in iron chalcogenides
• Superconductivity at 32 K in single crystal Rb${}_{0.78}$Fe${}_2$Se${}_{1.78}$}
• Observation of superconductivity at 30 K~46 K in AxFe2Se2 (A = Li, Na, Ba, Sr, Ca, Yb, and Eu)
• Synthesis and crystal growth of Cs0.8(FeSe0.98)2: a new iron-based superconductor with Tc=27K
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Prediction of phonon-mediated superconductivity in borophene
• Interlayer binding energy of graphite -- A direct experimental determination
• Evolution of high-temperature superconductivity from low-Tc phase tuned by carrier concentration in FeSe thin flakes
• The nature and strength of inter-layer binding in graphite
• Evidence for incommensurate spin fluctuations in Sr_2RuO_4
• Spin Gap and Resonance at the Nesting Wavevector in Superconducting FeSe0.4Te0.6
• Iron-based layered superconductor LaO${}_{1-x}$F${}_x$FeAs: an antiferromagnetic semimetal
• Pressure Induced Static Magnetic Order in Superconducting FeSe_1-x
• Superconducting properties of Fe-based layered superconductor LaO${}_{0.9}$F${}_{0.1-\delta }$FeAs
• Superconductivity at 32K and anisotropy in Tl0.58Rb0.42Fe1.72Se2 crystals
• Coexistence of Superconductivity and Magnetism in FeSe_1-x under Pressure
• Synthesis of a new alkali metal-organic solvent intercalated iron selenide superconductor with Tc{\approx}45K
• Transport properties and anisotropy of Rb0.8Fe2Se2 single crystals
• Superconductivity and Magnetic Properties of high-quality single crystals of $A_x$Fe${}_2$Se${}_2$ ($A$ = K and Cs)
• Superconducting properties of sulfur-doped iron selenide
• Technique for bulk Fermiology by photoemission applied to layered ruthenates
• Antiferromagnetic ground state with pair-checkboard order in FeSe
• Gate-tuned Superconductor-Insulator transition in (Li,Fe)OHFeSe
• High-Tc Superconductivity in some Heavy Rare-earth Iron-arsenide REFeAsO1-delta(RE = Ho, Y, Dy and Tb) Compounds
• Nematic antiferromagnetic states in bulk FeSe
• Upper critical field, superconducting energy gaps, and Seebeck coefficient in La0.8Th0.2OFeAs
• The influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: the First-principles calculations with van der Waals corrections
• First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$
• Emergence of magnetism and controlling factors of superconductivity in Li/Na-ammonia co-intercalated FeSe1-zTez
• Unusual normal and superconducting state properties observed in hydrothermal Fe1-xSe flakes