相关论文: Cation vacancy order in the K0.8+xFe1.6-ySe2 syste…

The crystal and magnetic structures of the superconducting iron based chalcogenides RbyFe2-xSe2 have been studied by means of single crystal synchrotron x-ray and high resolution neutron powder diffraction in the temperature range 2-570 K.…

The nature of the phase separation in KxFe2-ySe2 single crystals is not well understood. Here, temperature dependent SEM images provide compelling evidence that phase separation corresponds to a nucleation and growth process rather than a…

The structural features and physical properties of the antiferromagnetic K0.8Fe1.6Se2 (so called K2Fe4Se5 phase) have been studied in the temperature range from 300K up to 600K. Resistivity measurements on both single crystal and…

We use first-principles density-functional total energy and polarization calculations to calculate the piezoelectric tensor at zero temperature for both cubic and simple tetragonal ordered supercells of Pb_3GeTe_4. The largest piezoelectric…

Extrinsic levels, formation energies, and relaxation geometries are calculated ab initio for oxygen vacancies in alpha-quartz SiO2. The vacancy is found to be thermodynamically stable in the charge states Q=+3, Q=0, Q=--2, and Q=-3. The…

Intercalation of organic cations in superconducting iron selenide can significantly increase the critical temperature (Tc). We present an electrochemical method using beta-FeSe crystals (Tc ~ 8 K) floating on a mercury cathode to…

We report significantly enhanced magnetic moment in K0.69(2)Fe1.45(1)Se2.00(1) single crystals with sharp Tc and bulk superconductivity obtained by postannealing and quenching process. There are two Fe sites in the…

Single crystals of Fe(1+x)Te(1-y)Se(y) have been grown with a controlled Fe excess and Se doping, and the crystal structure has been refined for various compositions. The systematic investigation of magnetic and superconducting properties…

The electronic structure of BaFe$_2X_3$ ($X$ = S and Se) and CsFe$_2$Se$_3$ in which two-leg ladders are formed by the Fe sites are studied by means of x-ray absorption and resonant inelastic x-ray scattering spectroscopy. The x-ray…

In this paper, the effects produced by the iron substitutions in the (Y0.9Ca0.1)Ba2Cu4-xFexO8 system on the superconducting and structural properties are studied. The Rietveld fit of the crystal structure and Mossbauer spectroscopy results…

Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable…

The presence of elemental vacancies in materials is inevitable according to statistical thermodynamics, which will decide the chemical and physical properties of the investigated system. However, the controlled manipulation of vacancies for…

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…

Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…

The local structure of superconducting single crystals of K0.8Fe1.6+xSe2 with Tc = 32.6 K was studied by x-ray absorption spectroscopy. Near-edge spectra reveal that the average valence of Fe is 2+. The room temperature structure about the…

Single crystal neutron diffraction is combined with synchrotron x-ray scattering to identify the different superlattice phases present in $Cs_{0.8}Fe_{1.6}Se_2$. A combination of single crystal refinements and first principles modelling are…

Using neutron inelastic scattering, we investigate the low-energy spin fluctuations in Fe1+xTe as a function of both temperature and interstitial iron concentration. For Fe1.057(7)Te the magnetic structure is defined by a commensurate…

By the first-principles electronic structure calculations, we find that the ground state of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl) is in a bi-collinear antiferromagnetic order, in which the Fe local moments ($\sim2.8\mu_B$)…

Electronic structure calculations are used to analyze the electronic and magnetic properties in {K$_{2}$Fe$_{4+x}$Se$_{5}$}. Fe atoms can be divided into two distinct groups. The $x{=}0$ (parent) compound forms an insulating, collinear,…

The parent compound of an unconventional superconductor must contain unusual correlated electronic and magnetic properties of its own. In the high-Tc potassium intercalated FeSe, there has been significant debate regarding what the exact…