相关论文: Theoretical Study of Electronic Structure and Supe…

We present research on the superconducting properties of Nb$_{x}$Re$_{1-x}$ ($x$ = 0.13-0.38) obtained by measuring the electrical resistivity $\rho(T)$, magnetic susceptibility $\chi(T)$, specific heat $C_P(T)$, and London penetration…

The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen formalism [Phys. Rev. B 18, 5217 (1978)] to obtain temperature…

Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…

Detailed temperature dependence of both superconducting gaps was obtained directly by means of SnS-Andreev spectroscopy. The \Delta \sigma,\pi(T) -curves were shown to be deviated from standard BCS-like behavior, due to k-space proximity…

Using the density functional theory (DFT) with the generalized gradient approximation (GGA), the structural and electronic properties of wurtzite AlN, GaN, InN, and their related alloys, Al$_x$Ga$_{1-x}$N and In$_x$Ga$_{1-x}$N, were…

By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…

In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…

In order to understand the unexpected superconducting behavior of MgB$_2$ compound we have made electronic structure calculations for MgB$_2$ and closely related systems. Our calculated Debye temperature from the elastic properties indicate…

Superconducting transition temperature $T_C$ of some of the cubic $\beta$-phase Mo$_{1-x}$Re$_x$ alloys with x > 0.10 is an order of magnitude higher than that in the elements Mo and Re. We investigate this rather enigmatic issue of the…

Applying the approximate DFT-1/2 quasiparticle scheme, band structure unfolding, and generalized quasichemical approximation to describe chemical and structural disorder, we investigate the electronic structure of Bi$_{1-x}$Sb$_x$ alloys…

The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…

Ultra-wide band gap (UWBG) materials are poised to play an important role in the future of power electronics. Devices made from UWBG materials are expected to operate at higher voltages, frequencies, and temperatures than current silicon…

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…

The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…

We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…

Using ab initio method we have studied the structural, elastic, electronic, optical and thermodynamic properties of AlB2 and TaB2. We have used plane wave pseudopotential with generalised gradient approximation as implemented in CASTEP…

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…

We report $^{11}$B-NMR study on Al-doped MgB$_2$ that addresses a possible mechanism for a high superconducting (SC) transition temperature ($T_c$) of $\sim 40$ K in recently discovered MgB$_2$. The result of nuclear spin lattice relaxation…

We present results of comprehensive study of electronic properties of (TiZrNbCu)(1-x)Ni(x) metallic glasses performed in broad composition range x encompassing both, high entropy (HE) range, and conventional Ni-base alloy concentration…