相关论文: Absolute Reference Energy to Realign the Band-edge…

We use inelastic neutron scattering to probe magnetic excitations of an optimally electron-doped superconductor Nd$_{1.85}$Ce$_{0.15}$CuO$_{4-\delta}$ above and below its superconducting transition temperature $T_c=25$ K. In addition to…

Compound semiconductor alloys of the type ABC find widespread applications as their electronic bulk band gap varies continuously with x, and therefore a tayloring of the energy gap is possible by variation of the concentration. We model the…

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic…

In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

This paper presents a numerical implementation of a first-principles envelope-function theory derived recently by the author [B. A. Foreman, Phys. Rev. B 72, 165345 (2005)]. The examples studied deal with the valence subband structure of…

Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents…

Two new schemes for computing molecular total atomization energies (TAEs) and/or heats of formation ($\Delta H^\circ_f$) of first-and second-row compounds to very high accuracy are presented. The more affordable scheme, W1 (Weizmann-1)…

Band offsets at semiconductor-oxide interfaces are determined through a scheme based on hybrid density functionals, which incorporate a fraction $\alpha$ of Hartree-Fock exchange. For each bulk component, the fraction $\alpha$ is tuned to…

Extensive ab initio calibration calculations combined with extrapolations towards the infinite-basis limit lead to a ground-state dissociation energy of Be_2, D_e=944 \pm 25 1/cm, substantially higher than the accepted experimental value,…

We introduce the self-Relative Binding Free Energy (self-RBFE) approach to evaluate the intrinsic statistical variance of dual-topology alchemical binding free energy estimators. The self-RBFE is the relative binding free energy between a…

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models…

Using multiple Andreev reflection (MAR) spectroscopy, we studied superconductor - normal metal - superconductor (SnS) semiballistic contacts with incoherent transport in overdoped pnictide superconductors BaFe$_{1.86}$Ni$_{0.14}$As$_2$ with…

Raman measurements are performed on defect-free wurzite GaP nanowires. Resonance Raman measurements are carried out over the excitation energy range between 2.19 and 2.71 eV. Resonances at 2.38 eV and 2.67 eV of the E1(LO) mode and at 2.67…

We study the charge-density wave phase in $\textup{TiSe}_2$ by using first principle calculations. We show that, regardless of the local functional used and as long as the cell parameters are in agreement with the experiment,…

We report the calculated fundamental band gaps of \emph{wurtzite} ternary alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for electronics and…

Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different…

The possibility of the resonance reflection (100 % at maximum) is revealed. The corresponding exactly solvable models with the controllable numbers of resonances, their positions and widths are presented.

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…