Related papers: New Superconducting and Semiconducting Fe-B Compou…
We constructed a simple but effective model to predict the layered intergrowth structures by combining the self-assembly phenomenon in confined space and the sandwich configuration of layered materials. In this model, a two-dimensional…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
Inspired by recent predictions of superconductivity in B-C framework clathrates, we employ density functional theory to explore potential superconductors among hexagonal hydride-substituted compounds with compositions XB$_8$C, XB$_7$C$_2$,…
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…
The recently discovered iron arsenide superconductors, which display superconducting transition temperatures as high as 55 K, appear to share a number of general features with high-Tc cuprates, including proximity to a magnetically ordered…
We report on a comparative study of the crystal structure and the magnetic properties of FeSe1-x (x= 0.00 - 0.15) superconducting samples by neutron powder diffraction and magnetization measurements. The samples were synthesized by two…
Based on electronic structure calculations, we have found that noble metal diborides, AgB2 and AuB2, are potential candidates for conventional BCS-type high temperature superconductors. B 2p density of states dominates at the Fermi level in…
LiBC, a semiconducting ternary borocarbide constituted of the lightest elements only, has been synthesized and characterized by x-ray powder diffraction, dielectric spectroscopy, and conductivity measurements. Utilizing an infrared…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
We report our study of the evolution of superconductivity and the phase diagram of the ternary Fe(Se1-xTex)0.82 (0<=x<=1.0) system. We discovered a new superconducting phase with Tc,max = 14 K in the 0.3 < x < 1.0 range. This…
First principles investigations of the high temperature superconducting system Ba$_2$CuO$_{3+\delta}$, recently discovered at $\delta\approx0.2$ at $T_c=70$ K, are applied to demonstrate the effects of oxygen ordering on the electronic and…
The search of new superhard materials has received a strong impulse by industrial demands for low-cost alternatives to diamond and $c$-BN, such as metal borides. In this Letter we introduce a new family of superhard materials, "fused…
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…
We report the synthesis and crystal structures of three new superconducting iron-platinum arsenides (CaFe1-xPtxAs)10Pt4-yAs8 (x = 0-0.15, y = 0-0.4). The structures are stacking variants of FeAs- and slightly puckered Pt4-yAs8-layers with…
Charge transfer from a metal substrate stabilizes honeycomb borophene, whose electron deficit would otherwise spoil the hexagonal order of a $\pi$-bonded 2D atomic network. However, the coupling between the substrate and the boron overlayer…
We have studied the variation of Tc with charge density and lattice parameters in Mg1-xAlxB2 superconducting samples at low Al doping x<8%. We show that high Tc occurs where the chemical potential is tuned at a "superconducting shape…
Advances in theoretical calculations boosted the searches for high temperature superconductors, such as sulfur hydrides and rare-earth polyhydrides. However, the required extremely high pressures for stabilizing these superconductors…
Very recently (November, 2010, PRB, 82, 180520R) the first 122-like ternary superconductor KxFe2Se2 with enhanced TC ~ 31K has been discovered. This finding has stimulated much activity in search of related materials and triggered the…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
It is shown that the superconducting intermetallic compound MgB2 possesses a narrow, partly filled "superconducting band" with Wannier functions of special symmetry in its band structure. This result corroborates previous observations about…