相关论文: Resolving the structure of TiBe$_{12}$

The tetradymite compound BiSbTeSe$_2$, is one of the most bulk-insulating three-dimensional topological insulators, which makes it important in the topological insulator research. It is a member of the solid-solution system…

Recent theoretical study has shown that the hexagonal YCo$_5$ is dynamically unstable and distorts into a stable orthorhombic structure. In this study, we show theoretically that the orthorhombic phase is energetically more stable than the…

Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…

The lattice dynamics of Ba$_2$CuGe$_2$O$_7$, a compound which develops Dzyaloshinsky-Moriya (DM) helical magnetism below $T_N$ = 3.2 K, has been studied by measuring the infrared reflectivity of a single crystal with the radiation polarized…

The electronic structures of tetragonally distorted half-Heuselr compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density…

The hard sphere model is known to show a liquid-solid phase transition, with the solid expected to be either face centered cubic or hexagonal close packed. The difference in free energy between the two structures is very small and various…

The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…

Recently discovered magnetic topological insulators $T$Bi$_{2}$Te$_{4}$ ($T=$Mn, Fe) crystallize into the $R\bar{3}m$ rhombohedral structure and exhibit the antiferromagnetic order. Here, we discuss the lattice dynamics of these compounds…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

In crystals, molecules thermally vibrate around the periodic lattice sites. Vibrational motions are well understood in terms of phonons, which carry heat and control heat transport. The situation is notably different in disordered solids,…

Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…

Layered IV-VI$_2$ compounds often exist in the CdI$_2$ structure. Using the evolution algorithm and first-principles calculations, we predict a novel layered structure of silicon ditelluride (SiTe$_2$) that is more stable than the CdI$_2$…

The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: alpha, beta, gamma, delta and omega are investigated within DFT. It is found that the sequence of high pressure phases at zero temperature…

We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…

Present work is a theoretical study on the stability of the thermotropic biaxial nematic liquid crystal phase in model systems. Its main aim is to present the phase diagrams of spatially uniform liquid mesophases and to identify the…

Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…

The inner mitochondrial membrane has been shown to have a novel structure that contains tubular components whose radii are on the order of 10 nm as well as comparatively flat regions. The structural organization of mitochondria is important…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

Tensegrity structures have been extensively studied over the last years due to their potential applications in modern engineering like metamaterials, deployable structures, planetary lander modules, etc. Many of the form-finding methods…