相关论文: Striped antiferromagnetism and electronic structur…
We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible…
Magnetic spin fluctuations is one candidate to produce the bosonic modes that mediate the superconductivity in the ferrous superconductors. Up until now, all of the LaOFeAs and BaFe2As2 structure types have simple commensurate magnetic…
The electronic structure, magnetic and structural properties of the superconductor ThFeAsN are discussed in relation to the Fe-pnictide and Fe-chalcogenide superconductors based on results of first principles calculations. The electronic…
In this review, we present a summary of experimental studies of magnetism in Fe-based superconductors. The doping dependent phase diagram shows strong similarities to the generic phase diagram of the cuprates. Parent compounds exhibit…
The electronic and magnetic properties of the mother material LaOFeAs of new superconductors have been carefully studied using first-principles electronic structure calculations based on the generalized gradient approximation in the density…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped…
The stressed heterojunctions with antiferromagnetic ordering in which the constituents have oppposite band edge symmetry and their gaps have opposite signs have been investigated. The interface states have been shown to appear in these…
The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT)…
To examine the role of magnetism in superconductivity of iron-based superconductors, we first present first-principles optical calculations on three representative parent compounds: LaFeAsO, BaFe2As2 and LiFeAs. Both nonmagnetic (NM) and…
The electronic structure and magnetic properties of LiFeAs and FeSe have been studied using hybrid exchange density functional theory. The total energies for a unit cell in LiFeAs and FeSe with different spin states including non-magnetic…
The recent discovery of unconventional surface state pairs, which give rise to Fermi arcs and spin textures, in antiferromagnetically ordered NdBi raised the interest in rare-earth monopnictides. Several scenarios of antiferromagnetic order…
Motivated by recent studies on ferroelectric-like order coexisting with metallicity, we investigate ferroelectric (FE) superconductivity in which a FE-like structural phase transition occurs in the superconducting state. We consider a…
I describe the issues of the competing orders in normal state of a parent and Ni-doped iron pnictide superconductor, SrF e 2 As 2 , using LMTO band structure calculation plus multi orbital dynamical mean-field theory. Strong, electronic…
We report inelastic neutron scattering studies of magnetic excitations in antiferromagnetically ordered SrFe$_{2}$As$_{2}$ ($T_{N}=220$ K), the parent compound of the FeAs-based superconductors. At low temperatures (T=7 K), the spectrum of…
We use density functional theory to investigate effects of spin-orbit coupling and single-stripe-type antiferromagnetic (sAFM) ordering on the crystal structure and electronic properties of SmFeAsO. The results indicate that AFM ordering…
The relationship between spin, electron, and crystal structure has been one of the foremost issues in understanding the superconducting mechanism since the discovery of iron-based high temperature superconductors. Here, we report…
Using linear-response density-functional theory, we obtain the magnetic interactions in the several iron pnictides. The ground state has been found to be non-collinear in FeSe, with a large continuum of nearly degenerate states lying very…
For a doped antiferromagnet with short-range spin stripe correlations and long-range charge stripe order we find that the manifestation of charge order changes abruptly as a function of momentum along the Fermi surface. The disorder…
We calculated the structural, electronic and magnetic properties of FeSe within density-functional theory at the generalized gradient approximation level. First, we studied how the bandwidth of the d-bands at the Fermi energy are…