相关论文: Crystal engineering using functionalized adamantan…
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…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Optical device is a key component in our lives and organic liquid crystals are nowadays widely used to reduce human imprint. However, this technology still suffers from relatively high costs, toxicity and other environmental impacts, and…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid…
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to…
Molecular dynamics calculations were preformed on organic crystals 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium tosylate (DAST) and 4-N,N-dimethylamino-4'-N'-methylstilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS). Vibrational modes of…
Photonic crystals are extremely sensitive to structural disorder even to the point of completely losing their functionalities. While on one side this can be detrimental for applications in traditional optical devices, on the other side, it…
The elasticity and piezoelectricity of zinc oxide (ZnO) crystals and single layers are investigated from the first-principles calculations. It is found that a ZnO thin film less than three Zn-O layers prefers a planar graphite-like…
By placing changeable nanofabricated structures (wires, dots, etc.) on an atom mirror one can design guiding and trapping potentials for atoms. These potentials are similar to the electrostatic potentials which trap and guide electrons in…
Polar metals are an underexplored material class combining two properties that are typically incompatible, namely a polar crystal structure and reasonable electrical conductivity. These intriguing materials offer a unique combination of…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
Engineering nanostructures from the bottom up enables the creation of carefully engineered complex structures that are not accessible via top down fabrication techniques, in particular, complex periodic structures for applications in…
We present density functional theory calculations on the crystal structure, equation of state, vibrational properties and electronic structure of nitrogen-rich solid energetic material guanidinium 2-methyl-5-nitraminotetrazolate (G-MNAT).…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
The unique physical properties of altermagnets, when transplanted to photonic systems, are anticipated to offer a new degree of freedom for engineering electromagnetic waves. Here, we show that a photonic analogue of altermagnetism can be…
The phase diagram of binary mixtures of particles interacting via a pair potential of parallel dipoles is computed at zero temperature as a function of composition and the ratio of their magnetic susceptibilities. Using lattice sums, a rich…
A phenomenological treatment of domain walls based on the Ginzburg-Landau-Devonshire theory is developed for uniaxial, trigonal ferroelectrics lithium niobate and lithium tantalate. The contributions to the domain wall energy from…