Related papers: New Superconducting and Semiconducting Fe-B Compou…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Topological superconductors, characterized by topologically nontrivial states residing in a superconducting gap, are a recently discovered class of materials having Majorana Fermions. The interplay of superconductivity and topological…
Nanotubular materials inspired by crystalline diborides such as AlB_2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in order to stabilize nanotubular Al-B systems, is investigated…
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified…
A new Laves phase superconductor NbBe2, prototype with MgCu2, having maximum Tc ~2.6 K has been reported very recently. Based on first-principle calculations, we systematically study the structural, elastic, mechanical, electronic, thermal…
Novel materials with both topological nontrivial states and superconductivity have attracted considerable attention in recent years. Single-crystal FeB4 was recently synthesized and demonstrated to exhibit superconductivity at temperatures…
First principles FLMTO-GGA electronic structure calculations of the new medium-$T_C$ superconductor (MTSC) $MgB_2$ and related diborides indicate that superconductivity in these compounds is related to the the existence of $p_{x,y}$-band…
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…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Less than two years after the discovery of high temperature superconductivity in oxypnictide LaFeAs(O,F) several families of superconductors based on Fe layers (1111, 122, 11, 111) are available. They share several characteristics with…
With single crystal X-ray diffraction studies, we compare the structures of three sample showing optimal superconductivity, K0.774(4)Fe1.613(2)Se2, K0.738(6)Fe1.631(3)Se2 and Cs0.748(2)Fe1.626(1)Se2. All have an almost identical ordered…
Given the rarity of metallic systems that exhibit ferroelectric-like transitions, it is apparently challenging to find a system that simultaneously possesses superconductivity and ferroelectric-like structural instability. Here, we report…
We have performed an angle-resolved photoemission spectroscopy study of a new iron-based superconductor Sr4V2O6Fe2As2. While V 3d orbitals are found to be in a Mott insulator state and show an incoherent peak at ~ 1 eV below the Fermi…
The combination of two-dimensional (2D) materials into vertical heterostructures has emerged as a promising path to designer quantum materials with exotic properties. Here, we extend this concept from inorganic 2D materials to 2D…
Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…
The recently discovered quaternary arsenide oxide superconductor La[O1-xFx]FeAs with the superconducting critical transition temperature (Tc) of 26 K [1], has been quickly expanded to another high-Tc superconducting system beyond copper…
The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…
The emergent phenomena such as superconductivity and topological phase transitions can be observed in strict two-dimensional crystalline matters. Artificial interfaces and one atomic thickness layers are typical 2D materials of this kind.…