相关论文: Cation vacancy order in the K0.8+xFe1.6-ySe2 syste…
Neutron and x-ray diffraction measurements are presented for powders and single crystals of CaCo{1.86}As2. The crystal structure is a collapsed-tetragonal ThCr2Si2-type structure as previously reported, but with 7(1)% vacancies on the Co…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…
X-ray absorption spectroscopy (XAS) Fe K-edge spectra of the FeSex (x=1-0.8) single crystals cleaved in situ in vacuum reveal characteristic Fe 4sp states, a lattice distortion and the Se K-edge spectra point to a strong Fe 3d-Se 4p…
We report the controlled growth of single crystals of intercalated layered Lu$ _{1+n} $Fe$ _{2+n} $O$ _{4+3n-\delta} $ ($ n $=1,2) with different oxygen stoichiometries ${\delta}$. For the first time crystals sufficiently stoichiometric to…
Y$_{0.9}$Gd$_{0.1}$Fe$_{2}$, which crystallizes in a C15 cubic structure, can absorb up to 5 H/f.u. and its pressure-composition isotherm displays a multiplateau behavior related to the existence of several hydrides with different crystal…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
The structurally simplest Fe-based superconductor FeSe with a critical temperature $T_{c}\approx$ 8.5 K displays a breaking of the four-fold rotational symmetry at a temperature $T_{s}\approx 87$ K. We investigated the electronic properties…
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
The mechanism of the vacancy ordering in metastable cubic Ge-Sb-Te (c-GST) that underlies the ultrafast phase-change dynamics and prominent thermoelectric properties remains elusive. Achieving a comprehensive understanding of the…
A fundamental issue concerning iron-based superconductivity is the roles of electronic nematicity and magnetism in realising high transition temperature ($T_{\rm c}$). To address this issue, FeSe is a key material, as it exhibits a unique…
Single crystals of Ca(Fe1-xRux)2As2 (0<x<0.065) and Ca1-yLay(Fe0.973Ru0.027)2As2 (0<y<0.2) have been synthesized and studied with respect to their structural, electronic and magnetic properties. The partial substitution of Fe by Ru induces…
The surprising discovery of tripling the superconducting critical temperature of KFe$_2$As$_2$ at high pressures issued an intriguing question of how the superconductivity in the collapsed tetragonal phase differs from that in the…
The magnetic and nematic properties of the iron chalcogenides have recently been the subject of intense interest. Motivated by the proposed antiferroquadrupolar and Ising-nematic orders for the bulk FeSe, we study the phase diagram of an…
We observed bulk superconductivity in the FeTe1-xSex crystals with a low Se concentration after the excess Fe atoms existing unavoidably in crystals as-grown are partially removed by means of annealing in the air. A revised magnetism and…
A class of Fe-Mn-Si-based alloys exhibits a reversible martensitic transformation between the $\gamma$ phase with a face-centered cubic~(fcc) structure and an $\epsilon$ phase with a hexagonal close-packed (hcp) structure. During the…
Superconducting iron chalcogenide FeSe has the simplest crystal structure among all the Fe-based superconductors. Unlike other iron pnictides, FeSe exhibits no long range magnetic order accompanying the tetragonal-to-orthorhombic structural…
Experimentally Cr doping in the rutile phase of VO$_2$ is found to stabilize a charge ordered ferromagnetic insulating state in the doping range of 10\% to 20\%. In this work, we investigated its origin at 12.5\% Cr doping using a…