Related papers: Transferable Pair Potentials for CdS and ZnS Cryst…
Based on a simplest molecular orbital theory of H$_{2}^{+}$, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
Randomly blinking nanocrystals have given rise to numerous and intense theoretical and experimental investigations recently. An experimental breakthrough was finally made by fabricating the non-blinking Cd$_{1-x}$Zn$_x$Se/ZnSe graded…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
Thermodynamic stable interaction pair potentials which are not of the form ``positive function + real continuous function of positive type'' are presented in dimension one. Construction of such a potential in dimension two is sketched.…
Materials under complex loading develop large strains and often transition via an elastic instability, as observed in both simple and complex systems. Here, we present Si I under large strain in terms of Lagrangian strain by an…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures,…
The transition metal dichalcogenide 1T-TaS$_2$ is well known to harbor a rich variety of charge density wave (CDW) distortions which are correlated with underlying lattice atom modulations. The long range CDW phases extend throughout the…
We describe two-flavor QCD lattice data for the pressure at finite temperature and zero chemical potential within a quasiparticle model. Relying only on thermodynamic selfconsistency, the model is extended to nonzero chemical potential. The…
Superatomic crystal is a class of hierarchical materials composed of atomically precise clusters assembled via van der Waals or covalent-like interactions. AuTe$_2$Se$_{4/3}$, an all-inorganic superatomic superconductor exhibiting…
The empirical data in conjunction with the quantum mechanical calculations show that the strength enhancement in the cement-carbon nanotubes (CNTs) composites is the courtesy of electrostatic potential energy. This is contrary to the…
Wurtzite ZnO can be substituted with up to ~30% MgO to form a metastable ZnMgO alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, ZnMgO/ZnO quantum wells and superlattices are of…
We consider an off-lattice liquid crystal pair potential in strictly two dimensions. The potential is purely repulsive and short-ranged. Nevertheless, by means of a single parameter in the potential, the system is shown to undergo a…
The paradigm of electrons interacting with a periodic lattice potential is central to solid-state physics. Semiconductor heterostructures and ultracold neutral atomic lattices capture many of the essential properties of 1D electronic…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Practical applications of thermoelectric (TE) materials are constrained by less developments of high-performance n-type materials compared to their p-type counterparts. Chalcopyrite CdSnAs2 is a promising n-type semiconductor for…
Van der Waals assembly enables exquisite design of electronic states in two-dimensional (2D) materials, often by superimposing a long-wavelength periodic potential on a crystal lattice using moir\'e superlattices. Here we show that…
We consider single band of conduction electrons interacting with displacements of the transitional ions. In the classical regime strong enough coupling transforms the harmonic elastic energy for an ion to the one of the well with two deep…