Related papers: Combined energy -- diffraction data refinement of …

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…

In this paper, a technique for constructing quasiperiodic structures is suggested, which allows one by the assigned matching to restore the atoms density distribution formula of a corresponding quasicrystal. The algorithm to restore the…

This paper addresses the reconstruction of periodic structures using phase or phaseless near-field measurements. We introduce a novel illumination strategy based on the quasi-periodic condition. Employing the Dirichlet-to-Neumann (DtN) map,…

The approximants xi, xi' and xi'_n of the quasicrystal Al-Mn-Pd display most interesting plastic properties as for example phason-induced deformation processes (Klein, H., Audier, M., Boudard, M., de Boissieu, M., Beraha, L., and Duneau,…

We study the Casimir energy due to a quantum real scalar field coupled to two planar, infinite, zero-width, parallel mirrors with non-homogeneous properties. These properties are represented, in the model we use, by scalar functions defined…

Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…

Modifications on the predictions about the matter power spectrum based on the hypothesis of a tiny contribution from a degenerate Fermi gas (DFG) test-fluid to some dominant cosmological scenario are investigated. Reporting about the…

We report benchmark calculations of the energy per particle of pure neutron matter as a function of the baryon density using three independent many-body methods: Brueckner-Bethe-Goldstone, Fermi hypernetted chain/single-operator chain, and…

Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…

The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quasiperiodic boundary conditions. As the atomic coordinates…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

A theory of light diffraction from planar quasicrystalline lattice with resonant scatterers is presented. Rich structure, absent in the periodic case, is found in specular reflection spectra, and interpreted as a specific kind of Wood…

Mathematical diffraction theory is concerned with the analysis of the diffraction image of a given structure and the corresponding inverse problem of structure determination. In recent years, the understanding of systems with continuous and…

The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is determined by invoking similarities to periodic crystalline phases, diffraction data and the results from ab initio calculations. The structure is modeled by decorations of…

Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

It is shown, that fitting parameters of a $\bar{K}N$ interaction model to different sets of experimental data can lead to physical conclusions which might provide a deeper insight into the physics of this multichannel system. The available…

Dynamical quasiparticle properties are determined from lattice QCD along the line of the Peshier model for the running strong coupling constant in case of three light flavors. By separating time-like and space-like quantities in the number…

Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…

This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a…