相关论文: Characterization of the nitrogen split interstitia…
We present a finite-strain model that is capable of describing the large deformations in bent nanowire heterostructures. The model incorporates a nonlinear strain formulation derived from the first Piola-Kirchhoff stress tensor, coupled…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
We study the effects of imperfect nesting in a simple 2D tight-binding model on the electronic properties in the density-wave (DW) state. The discussed model reflects the main features of quasi-1D metals, where the DW emerges. We show that…
The phenomena of superconductivity and charge density waves are observed in close vicinity in many strongly correlated materials. Increasing evidence from experiments and numerical simulations suggests both phenomena can also occur in an…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
In the effective-mass approximation, the step-like crystal potential of a wurtzite semiconductor heterostucture should be supplemented by Dirac delta-function heterointerface terms. They stem from the difference in the Bloch functions of…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
Defects play a key role in determining the properties of most materials and, because they tend to be highly localized, characterizing them at the single-defect level is particularly important. Scanning tunneling microscopy (STM) has a…
We show, using ab initio total energy density functional theory, that the so-called Wigner defects, an interstitial carbon atom right besides a vacancy, which are present in irradiated graphite can also exist in bundles of carbon nanotubes.…
The anharmonic phenomena in Zirconium Hydrides and Deuterides, including {\epsilon}-ZrH2, {\gamma}-ZrH, and {\gamma}-ZrD, have been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
We use density functional theory within the local density approximation (LDA), LDA+U, generalized gradient approximation (GGA), GGA+U, and hybrid-functional methods to calculate the properties of iron monoarsenide. FeAs, which forms in the…
Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…
Lossy dielectrics are a significant source of decoherence in superconducting quantum circuits. In this report, we model and compare the dielectric loss in bulk and interfacial dielectrics in titanium nitride (TiN) and aluminum (Al)…
Convergence of density-functional supercell calculations for defect formation energies, charge transition levels, localized defect state properties, and defect atomic structure and relaxation is investigated using the arsenic split…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…