相关论文: First principles calculation of lithium-phosphorus…

We analyze second-order $M1$-$M1$ and $M1$-$E2$ effects to the hyperfine structure (HFS) of the lowest energy $P$ states of alkali-metal atoms arising from the coupling of the two ($J=1/2,3/2$) fine-structure levels through the hyperfine…

Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…

Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…

The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…

Tetrahedrite (copper antimony sulfosalt) is promising p-type themoeletric material due to very low intrinsic thermal conductivity and moderately-high power factor, with one of the limitations being lack of n-type variant to create…

We study the tunneling density of states (DOS) in an interacting disordered three-dimensional metal and calculate its energy dependence in the quasiballistic regime, for the deviation from the Fermi energy, $E-E_F$, exceeding the elastic…

We consider a quantum-critical metal with interaction mediated by fluctuations of a critical order parameter. This interaction gives rise to two competing tendencies -- pairing and non-Fermi liquid behavior. Due to competition, the pairing…

1-Dimensional (1D) photonics crystals with and without defects have been numerically studied using efficient Transfer Matrix Method (TMM). Detailed numerical recipe of the TMM has been laid out. Dispersion relation is verified for the…

Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…

We propose a quantum dimer model for the metallic state of the hole-doped cuprates at low hole density, $p$. The Hilbert space is spanned by spinless, neutral, bosonic dimers and spin $S=1/2$, charge $+e$ fermionic dimers. The model…

We perform a first principles band calculation for a group of quasi-two-dimensional organic conductors \beta-(BDA-TTP)2MF6 (M=P, As, Sb, Ta). The ab-initio calculation shows that the density of states (DOS) is correlated with the band width…

The p-d model which well describes the CuO_2 planes of the high-Tc superconductors is studied by means of the Composite Operator Method (COM). The relevant quasi-particle excitations are represented by composite operators. As a result of…

Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate…

The electronic structure of electron-doped polycrystalline Mg$_{1-x}$Al$_{x}$(B$_{1-y}$C$_{y}$)$_2$ was examined by electron energy-loss spectroscopy (EELS) in a scanning transmission electron microscope (STEM) and first-principle…

We report the effect of 4f electron doping on structural, electrical and magneto-transport properties of Dy doped half Heusler Y1-x(Dy)xPdBi (x =0, 0.2, 0.5, 1) thin films grown by pulsed laser deposition. The Dy doping leads to lattice…

To identify an analytical relation between the properties of polymers and their's monomer a Metal-Molecule-Metal (MMM) junction has been presented as an interesting and widely used object of research in which the molecule is a polymer which…

We demonstrate the effect of bandstructure on the superconducting properties of Pb by calculating the strong-coupling features in the optical conductivity, $\sigma(\omega)$, due to the electron-phonon interaction. The importance of momentum…

The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…

We study the dilute Fermi gas at unitarity using molecular dynamics with an effective quantum potential constructed to reproduce the quantum two-body density matrix at unitarity. Results for the equation of state, the pair correlation…

We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3…