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Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
Based on the formalism developed by Psarobas et al [Phys. Rev. B 62, 278(2000)], which using the multiple scattering theory to calculate properties of simple phononic crystals, we propose a very simple method to study the NaCl-type phononic…
Electronic properties of super-atomic crystals have not been sufficiently explored due to the versatility of their building units; moreover, their inter-unit couplings are even poorly understood. Here, we present a joint experiment-theory…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
Density (or state) dependent pair potentials arise naturally from coarse-graining procedures in many areas of condensed matter science. However, correctly using them to calculate physical properties of interest is subtle and cannot be…
The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…
An effective description for spherical nanoparticles in a fluid of point particles is presented. The points inside the nanoparticles and the point particles are assumed to interact via spherically symmetric additive pair potentials, while…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
We extend the HAL QCD approach, with which potentials between two hadrons can be obtained in QCD at energy below inelastic thresholds, to inelastic and multi-particle scatterings. We first derive asymptotic behaviors of the…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
We show that two tight binding electrons that repel may form a bounded pair in two dimensions. The paired states form a band with energies that scale like the strength of the interaction potential. By applying an electric field we show that…
Lattice techniques are the most reliable ones to investigate the QCD phase diagram in the temperature-baryon density (chemical potential) plane. These techniques are, however, well-known to be saddled with a variety of problems at nonzero…
Recent progresses of lattice QCD studies for hadron spectroscopy and interactions are briefly reviewed. Some emphasis are given on a new proposal for a method, which enable us to calculate potentials between hadrons. As an example of the…
We use polarized photocurrent spectroscopy in a nanowire device to investigate the band structure of hexagonal Wurtzite InAs. Signatures of optical transitions between four valence bands and two conduction bands are observed which are…
Point polarizable molecules at fixed spatial positions have solvable electrostatic properties in classical approximation, the most familiar being the Clausius-Mossotti (CM) formula. This paper generalizes the model and imagines various…
Rocksalt ScN is a semiconductor with a small lattice mismatch to wurtzite GaN. Within the modern theory of polarization, ScN has a nonvanishing formal polarization along the [111] direction. As a result, we demonstrate that an interface…
The planar hexagonal phase of ZnO, known as h-ZnO, g-ZnO, {\alpha}-ZnO, the Bk structure, the 5-5 phase, the {\alpha}-BN phase, etc., has P63/mmc symmetry and is implicated in ferroelectric switching mechanisms for wurtzite-ZnO. It is…