Related papers: New Superconducting and Semiconducting Fe-B Compou…
A new BiS2-based superconductor Bi2(O,F)S2 was discovered. This is a layered compound consisting of alternate stacking structure of rock-salt-type BiS2 superconducting layer and fluorite-type Bi(O,F) blocking layer. Bi2(O,F)S2 was obtained…
We propose an effective single-band model for the newly discovered iron selenide superconductors A$_x$Fe$_{2-y}$Se$_2$ (A=Tl,K,Rb,Cs). Based on this minimum model and the random phase approximation, the $d_{x^2-y^2}$ pairing symmetry is…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
We have successfully synthesized a new superconducting phase of FeTe1-xSx with a PbO-type structure. It has the simplest crystal structure in iron-based superconductors. Superconducting transition temperature is about 10 K at x = 0.2. The…
This paper presents the comparative study of LDA calculated electronic structure of new isostructural to iron based systems superconductors (Sr,Ca)Pd2As2 with Tc about 1K and similar but structurally different system BaPd2As2. Despite…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
New Fe-pnictide heterostructures of the type LnOFeAs/BaFe$_2$As$_2$ (Ln = La, Sm) were grown by pulsed laser deposition (PLD) and investigated. Their common structural unit of [Fe$_2$As$_2$] planes allows perfect matching between the…
Polar metals and noncentrosymmetric superconductors are exceptionally rare, yet their broken inversion symmetry can give rise to emergent electronic phenomena including mixed singlet-triplet superconducting pairing. As only a few such…
Recently discovered A-Fe-Se (A - alkali metal) materials have questioned the most popular theories of iron-based superconductors because of their unusual electronic structure [1]. Controversial photoemission data taken in the…
A new layered iron arsenide oxide (Fe2As2)(Ca4(Mg,Ti)3Oy) was discovered. Its crystal structure is tetragonal with a space group of I4/mmm consisted of the anti-fluorite type FeAs layer and blocking layer of triple perovskite cells and is…
Very recently (November, 2010, PRB, 82, 180520R), the first ThCr2Si2-type ternary superconductor K0.8Fe2Se2 with enhanced TC ~ 31 K has been discovered. This finding has stimulated much activity in search for related materials and triggered…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…
The search for new superconducting materials has been spurred on by the discovery of iron-based superconductors whose structure and composition is qualitatively different from the cuprates. The study of one such material,…
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems.…
The local atomic structure of superconducting NdO$_{1-x}$F$_{x}$BiS$_{2}$ ($x$=0.2 and 0.4) is investigated using neutron diffraction and the pair density function analysis technique. In the non-superconducting $x$=0.2 composition,…
RbFe2As2 has recently been reported to be a bulk superconductor with Tc = 2.6 K in the undoped state, in contrast to undoped BaFe2As2 with a magnetic ground state. We present here the results of the first-principles calculations of the…
By electron and X-ray diffraction we establish that the CrB$_4$ compound discovered over 40 years ago crystallizes in the $oP10$ (\emph{Pnnm}) structure, in disagreement with previous experiments but in agreement with a recent…
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in…
We have discovered a new iron pnictide oxide superconductor (Fe2As2)(Sr4(Mg,Ti)2O6). This material is isostructual with (Fe2As2)(Sr4M2O6) (M = Sc, Cr), which was found in our previous study. The structure of this compound is tetragonal with…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…