相关论文: Potential ultra-incompressible material ReN: first…
The electronic and lattice dynamical properties of compressed solid SiH$_{4}$ have been calculated in the pressure range up to 300 GPa with density functional theory. We find that structures having a layered network with eight-fold…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
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$_2$,…
High and medium-entropy superconductors with significant intrinsic disorder are a fascinating class of superconductors. Their combination of robust structural integrity, superior mechanical properties, and exceptional irradiation tolerance…
We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…
We study heat transport in hybrid normal metal - superconductor - normal metal (NSN) structures. We find the thermal conductance of a short superconducting wire to be strongly enhanced beyond the BCS value due to inverse proximity effect.…
Superconductivity in transition metal nitrides (TMNs) has been investigated for a long time, such as zirconium nitride (ZrN) with a superconducting transition temperature Tc of 10 K. Recently, a phase diagram has been revealed in ZrNx with…
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…
We investigate the electronic and magnetic structures of the 122 (AM$_2$B$_2$) hexagonal transition-metal pnictides with A=(Sr, Ca), M=(Cr, Mn, Fe, Co, Ni) and B=(As, P, Sb). It is found that the family of materials share critical…
Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization…
Density functional theory based study of the pressure dependent physical properties of binary SnS compound has been carried out. The computed elastic constants reveal that SnS is mechanically stable and brittle under ambient conditions.…
Ruthenium (Ru) is a promising candidate for the next-generation of electronic interconnects due to its low resistivity, small mean free path, and superior electromigration reliability at nanometer scales. Additionally, Ru exhibits…
We found superconductivity in CaSb$_2$ with the transition temperature of 1.7 K by means of electrical-resistivity, magnetic-susceptibility, and specific-heat measurements. This material crystallizes in a nonsymmorphic structure and is…
Kagome superconductors featuring topologically nontrivial band structures have attracted extensive research interest. FeSn and CoSn is a new kind of kagome material with intrinsic magnetism, which suppresses the emergence of…
Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…
In the 1980s it was theoretically predicted that correlations of various observables in a fluid in a non-equilibrium steady state (NESS) are extraordinarily long-ranged, extending, in a well-defined sense, over the size of the system. This…
Employing the first-principles computations based on the density functional theory (DFT), we have investigated the structural, mechanical, electronic, bonding, optical and thermodynamics properties of newly discovered bulk superconductors…
The prediction of material-specific properties of superconducting systems such as the electronic structure and the transition temperature is one of the major challenge in modern solid-state physics. In this paper we present the first…
Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting…