相关论文: Effective doping and suppression of Fermi surface …

Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2.…

We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a…

We investigate from first principles the proposed destruction of the controversial eg' pockets in the Fermi surface of NaxCoO2 due to Na disorder, by calculating its k-dependent configurational averaged spectral function <A(k,w)>. To this…

The role of phase separation in the emergence of superconductivity in alkali metal doped iron selenides A$_{x}$Fe$_{2-y}$Se$_{2}$ (A = K, Rb, Cs) is revisited. High energy X-ray diffraction and Monte Carlo simulation were used to…

We report density functional calculations of the electronic structure and Fermi surface of the BaFe$_2$As$_2$ and LiFeAs phases including doping via the virtual crystal approximation. The results show that contrary to a rigid band picture,…

We use angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic properties of the newly discovered iron-arsenic superconductor, Ba(1-x)K(x)Fe2As2 and non-supercondcuting BaFe2As2. Our study indicates that the Fermi…

Metal-intercalated iron selenides are a class of superconductors that have received much attention but are less understood in comparison with their FeAs-based counterparts. Here, the controversial issues such as Fe vacancy, the real phase…

BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…

We investigate electronic structure of the new iron chalcogenide high temperature superconductor K{1-x}Fe{2-y}Se2 (hole doped case with x=0.24, y=0.28) in the normal phase using the novel LDA'+DMFT computational approach. We show that this…

We used \emph{in-situ} potassium (K) evaporation to dope the surface of the iron-based superconductor FeTe$_{0.55}$Se$_{0.45}$. The systematic study of the bands near the Fermi level confirms that electrons are doped into the system,…

We present detailed LDA'+DMFT investigation of doping dependence of correlation effects in novel K{1-x}Fe{2-y}Se2 superconductor. Calculations were performed at four different hole doping levels, starting from hypothetical stoichiometric…

The electronic structure of the vacancy-ordered K$_{0.5}$Fe$_{1.75}$Se$_2$ iron-selenide compound (278 phase) is studied using the first-principles density functional method. The ground state of the 278 phase is stripe-like…

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…

The electronic structure of Ba$_2$Ti$_2$Fe$_2$As$_4$O, a newly discovered superconductor, is investigated using first-principles calculations based on local density approximations. Multiple Fermi surface sheets originating from Ti-3$d$ and…

The Fe-vacancy ordering patterns in the superconducting KxFe2-ySe2 and non-superconducting Kx(Fe,Co)2-ySe2 samples have been investigated by electron diffraction and high angle annular dark field scanning transmission electron microscopy.…

We develop an effective multiorbital mean-field t-J Hamiltonian with realistic tight-binding and exchange parameters to describe the electronic and magnetic structures of iron-selenide based superconductors $A_x$Fe$_{2-y}$Se$_2$ for iron…

We report the successful growth of high-quality single crystals of potassium intercalated iron selenide KxFe2-ySe2 by Bridgeman method. The effect of iron vacancies on transport properties was investigated by electrical resistivity and…

Following the discovery of the potentially very high temperature superconductivity in monolayer FeSe we investigate the doping effect of Se vacancies in these materials. We find that Se vacancies pull a vacancy centered orbital below the…

The electronic structure of the intercalated iron-based superconductor Ba2Ti2Fe2As4O (Tc - 21.5 K) has been investigated by using angle-resolved photoemission spectroscopy and combined local density approximation and dynamical mean field…

The Fe-based superconducting KxFe2-ySe2 (0.6 {\leg} x {\leg} 1, 0.2{\leg} y {\leg} 0.4) compounds, unlike the well-known RFe2As2 (R = Ba, Sr, Ca) superconductors, contain complex structural features and notable physical properties, such as…