Inverted V-shaped evolution of superconducting temperature in SrBC under pressure

Based on density functional first-principles calculations and anisotropic Eliashberg equations,we have investigated the electronic structure,lattice dynamics,and phonon-mediated superconductivity in newly synthesized layered compound Sr BC under pressure.Different from Li BC and Mg B2,our calculations surprisingly reveal that Sr BC is isotropic in compressibility,due to the accumulation of substantial electrons in the interstitial region.We find that the Sr phonons strongly couple with B-2 pz orbital and the interstitial states,giving rise to a two-gap superconductivity in Sr BC,whose transition temperature shows an inverted V-shaped dependence on pressure.The maximal transition temperature is about 22 K at50 GPa.On both sides of 50 GPa,the transition temperature exhibits quasi-linear variation with positive and negative slopes,respectively.Such a variation of transition temperature is infrequent among phonon-mediated superconductors.The competition between enhanced electron–phonon matrix element and hardened phonons plays an essential role in governing the behavior of the critical temperature.

Superconductivity in electron-doped arsenene

Based on the first-principles density functional theory electronic structure calculation,we investigate the possible phonon-mediated superconductivity in arsenene,a two-dimensional buckled arsenic atomic sheet,under electron doping.We find that the strong superconducting pairing interaction results mainly from the pz-like electrons of arsenic atoms and the A1 phonon mode around the K point,and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12%-applied biaxial tensile strain.This transition temperature is about ten times higher than that in the bulk arsenic under high pressure.It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors,including graphene,silicene,phosphorene,and borophene.

Stability of the Fe12O12 cluster

Superexchange effects play an important role in the determination of crystal structures; however, there has been much less reported on how they determine the stability of dusters. Using evolutionary search strategies and DFT＋U （density functional theory with the Hubbard U correction） calculations, we investigate the global minimum-energy structures of Fe12O12 clusters. Among predicted Fe12O12 dusters, a cage-shaped Fe12O12 cluster with unexpected stability was observed. In addition, the bare Fe12O12 cluster is shown to possess an extremely large energy gap （2.00 eV）, which is greater than that of C60, Au20 and Al13- clusters. Using a Heisenberg model, we traced the origin of the unexpected stability of the bare Fe12O12 cluster to magnetic competition between the nearestneighbor exchange constant h and the next-nearest neighbor exchange constant J2 that was induced by the superexchange interactions. The bare Fe12O12 cluster is thus a unique molecule that is stable and chemically inert.