相关论文: Structural Stability of Vacancy-ordered Yb2.75C60
The negatively charged nitrogen-vacancy centre is a unique defect in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology, and biolabelling. Although the unique…
Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…
In this letter we study the electronic structures and optical properties of partially and fully fluorinated graphene by a combination of abinitio G0W0 calculations and large-scale multi-orbital tight-binding simulations. We find that for…
Based on a simple model for ordering of hexagons on square planar lattice, an attempt has been made to consider possible structure of C(_{60}) fullerite in its low temperature phase. It is shown that hexagons, imitating fullerens oriented…
Recent high pressure work has suggested that elemental barium forms a high pressure self-hosting structure (Ba IV) involving two `types' of barium atom. Uniquely among reported elemental structures it cannot be described by a single…
Vacancy is known to play a critical role in solid state diffusion and determine many properties of the materials. We report a proof-of-principle result on Mn in the role of tuning vacancy diffusion by an anomalous Friedel Oscillations…
Equilibrium crystal structures for La0.5Ca0.5MnO3 have been calculated using hybrid exact exchange and density functional methods. Two distinct ground states with either conventional checkerboard charge ordering or Zener polaron formation…
Recent results have demonstrated an exceptionally high dielectric constant in the range 200 K-330 K in a crystalline tianium oxide : Rb2Ti2O5. In this article, the possibility of a structural transition giving rise to ferroelectricity is…
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calculated by SCF Hartree-Fock method with ECP (Ag and Cs) and…
Structural and magnetic properties of the geometrically frustrated layered compound YBaCo4O7 have been studied by magnetization and neutron diffraction. A layered type crystal structure, with alternating tetrahedral layers of Kagom\'e and…
Our previous studies [J. Phys. B 53, 125101 (2020); Euro. Phys. J. D 74, 191 (2020)] have predicted that the atom-fullerene hybrid photoionization properties for X = Cl, Br and I endohedrally confined in C60 are different before and after…
Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…
Valence instability is a key ingredient of the unusual properties of f electron materials, yet a clear understanding is lacking as it involves a complex interplay between f electrons and conduc- tion states. Here we propose a unified…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-violating defects cost energy. We show that carriers in the…
Cr$_{1+\delta}$Te$_2$, a two-dimensional van der Waals ferromagnet, displays a contested magnetic structure, poised between collinear and non-collinear spin configurations. In this work, we investigate the magnetic structure of…
Antimony telluroiodide (SbTeI) is predicted to be a promising material in many technological applications based on theoretical simulations, however the bulk structure solution remains elusive. We consolidate SbTeI belonging to the…
Designing and fabricating self-assembled open colloidal crystals have become one major direction in soft matter community because of many promising applications associated with open colloidal crystals. However, most of the self-assembled…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…