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

We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…

Owing to extremely large band gap of 5.5 eV and high thermal conductivity, diamond is recognized as the most important semiconductor. The superconductivity of polycrystalline diamond has always been reported, but there are also many…

Recent experimental work has realized a new insulating state of samarium nickelate (SmNiO$_3$), accessible in a reversible manner via high-density electron doping. To elucidate this behavior, we use the first-principles density functional…

Electronic properties of quasi-two-dimensional molecular conductors $X$[Pd(dmit)$_2$]$_2$ are studied theoretically. We construct an effective model based on the fragment molecular orbital scheme developed recently, which can describe the…

By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained…

The blue-green phosphorescence/thermoluminescence is most commonly observed in diamonds following excitation at or above the indirect band gap and has been explained by a substitutional nitrogen-boron donor-acceptor pair recombination…

Electronic structure calculations indicate that the Sr2FeSbO6 double perovskite has a flat-band set just above the Fermi level that includes contributions from ordinary sub-bands with weak kinetic electron hopping plus a flat sub-band that…

We calculate the "head" element or the (0,0)-element of the wave-vector and frequency-dependent dielectric matrix of bulk crystals via first-principles, all-electron Kohn-Sham states in the integral of the irreducible polarizability in the…

We examine the local density of states of an impurity level or a quantum dot coupled to a fractional quantum Hall edge, or to the end of a single one-dimensional Luttinger-liquid lead. Effects of an Ohmic dissipative bath are also taken…

The properties of Cu$_{x}$TiSe$_{2}$ are studied by band structure calculation based on the density functional theory for supercells. The density-of-states (DOS) for $x$=0 has a sharply raising shoulder in the neighborhood of the Fermi…

Doped semiconductors can exhibit metallic-like properties ranging from superconductivity to tunable localized surface plasmon resonances. Diamond is a wide-bandgap semiconductor that is rendered electronically active by incorporating a hole…

The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…

Several examples of metallic electron doped polycyclic aromatic hydrocarbons (PAHs) molecular crystals have recently been experimentally proposed. Some of them have superconducting components, but most other details are still unknown…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…

Diamond is used extensively as a component in high energy density experiments, but existing equation of state (EOS) models do not capture its observed response to dynamic loading. In particular, in contrast with first principles theoretical…

BaFe$_2$As$_2$ with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we systematically compare the Fermi surfaces (FS), formation…

To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters…

Two common difficulties in the design of topological quantum materials are that the desired features lie too far from the Fermi level and are spread over a too-large energy range. Doping-induced states at the Fermi level provide a solution,…

Formic acid is a promising liquid hydrogen carrier, but its catalytic decomposition requires both high activity and selectivity toward dehydrogenation. Here, we investigated the catalytic activity and selectivity of formic acid…