相关论文: First-principles study of two-dimensional transiti…

The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…

Research on high-temperature superconductors has primarily focused on hydrogen-rich compounds, however, the need for extreme pressures limits their practical applications. The X2MH6-type structure Mg2IrH6 stands out because it exhibits…

Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…

Chemical doping is a critical factor in the development of new superconductors or optimizing the superconducting transition temperature (Tc) of the parent superconducting materials. Herein, a new simple urea approach is developed to…

Combining crystal structure search and first-principles calculations, we report a series of two-dimensional (2D) metal borides including orthorhombic (ort-) MB6 (M=Mg, Ca) and hexagonal (hex-) MB6 (M=Mg, Ca, Sc, Ti, Sr, Y). Then, we…

The discovery of superconductivity in Magnesium Diborate (MgB$_2$) has stimulated great interest in the search of new superconductors with similar lattice structures. Unlike cuprate or iron-based superconductors, MgB$_2$ is indisputably a…

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 discovery of superconductivity in MgB$_2$ (\(T_c = 39\) K) \cite{nagamatsu2001superconductivity} established metal diborides (MB$_2$) as a promising class of conventional superconductors. Recent advances in fabrication techniques have…

We study new superconductor candidates in functionalized MXenes Zr$_2$NS$_2$, Zr$_2$NCl$_2$, and Sc$_2$NCl$_2$ with $\textit{ab initio}$ calculations based on density functional theory for superconductors (SCDFT). The superconducting…

In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides $M$$_{2}$S with MXene structure in 2H and 1T phases, which we name as MSene. Twenty-four out of fifty-eight MSenes are proved to be…

Progress in superconducting device and detector technologies over the past decade have realized practical applications in quantum computers, detectors for far-infrared telescopes, and optical communications. Superconducting thin film…

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…

Measurements of the superconducting transition temperatures for Al-doped, C-doped and neutron-damaged-annealed MgB2 samples under pressure up to ~8 kbar are presented. The dT_c/dP values change systematically with the decrease of the…

We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…

Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…

Using the first-principles calculations, we report the existence of the single-layer (SL) di-titanium oxide Ti$_2$O (labeled as MOene) that constructs a novel family of MXene based on transition metal oxides. This MOene material strongly…

The layered transition metal dichalcogenide compounds 1T-TaS2 and 4H-TaS2 are well known for their exotic properties, which include charge density wave, superconductivity, Mott transition, etc., and lately quantum spin liquid. Here, we…

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula Mn+1AXn ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first principles phonon calculations to those obtained from…

Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…

The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…