相关论文: Structure, Stability and Mechanical Properties of …

We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…

We investigate the structural, vibrational, morphological, and electronic properties of Nb substituted orthovanadate LaV$_{1-x}$Nb$_x$O$_4$ samples prepared by the solid-state reaction method. The x-ray diffraction (XRD) analysis reveals…

Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…

Phase diagrams of [001] and [110] field-cooled (FC) (1-x)Pb(Mg1/3Nb2/3O3)-xPbTiO3 or PMN-xPT crystals have been constructed, based on high-resolution x-ray diffraction data. Comparisons reveal several interesting findings. First, a region…

Measurements of the hardness of a new high-pressure boron phase, orthorhombic {\gamma}-B28, are reported. According to the data obtained, {\gamma}-B28 has the highest hardness (~50 GPa) of all known crystalline modifications of boron.

We report on the synthesis and on basic superconducting properties of a completely new Mo_2Re_3B ternary boride. The crystal structure of the Mo_2Re_3B compound is characterised by Pmmm space group and the cell parameters: a=11.626 A,…

The binary metal borides provide a promising platform for searching unique materials with superconductivity and super-hardness under high pressure, owing to the distinctive bonding characters of boron. In this work, combined the…

Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…

We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…

We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…

Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichiometry and expected metallic properties, in contrast to other…

In the present paper we performed the analysis of available data on structural, thermodynamic and mechanical properties of B6O. Although the compound is known for half a century and has been extensively studied, many properties of this…

Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the…

For some values of the constituent masses m_i, the hydrogen-like molecule (m_1^+,m_2^+,m_3^-,m_4^-) is stable with respect to spontaneous dissociation into two neutral atoms, while none of its three-body subsystems such as…

The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…

The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…

First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…

We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…

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;…

A metastable phase of NbN with superconducting Tc=16.4 K was reported recently by Treece and collaborators. The reported structure of the thin film sample deviates from the rocksalt (B1) NbN structure with 25% ordered vacancies on each…