相关论文: Structure and properties of the films based on ter…
Transition-metal borides (TMBs) have long attracted attention of the researchers because of their unique mechanical and electrical properties including superconductivity. We have explored the structural, mechanical, electronic, optical, and…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
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…
Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…
Binary metallic carbides belong to a technologically prominent class of materials. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XC (X = Nb, Ta, Ti) binary metallic carbides in…
We investigate the influence of hydrogen on the electronic structure of a binary transition metallic glass of V$_{80}$Zr$_{20}$. We examine the hybridization between the hydrogen and metal atoms with the aid of hard x-ray photoelectron…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
Within the framework of the phenomenological Ginzburg-Landau theory influence of metallic electrodes on the properties of thin ferroelectric films is considered. The contribution of the metallic electrodes with different screening length of…
Recent results on the optical properties of mono- and few-layers of semiconducting transition metal dichalcogenides are reviewed. Experimental observations are presented and discussed in the frame of existing models, highlighting the limits…
The microstructure, electronic structure, and chemical bonding of chromium carbide thin films with different carbon contents have been investigated with high-resolution transmission electron microscopy, electron energy loss spectroscopy and…
Transition metal oxides show fascinating physical properties such as high temperature superconductivity, ferro- and antiferromagnetism, ferroelectricity or even multiferroicity. The enormous progress in oxide thin film technology allows us…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
We review the thin film growth, chemistry, and physical properties of Group 4-6 transition-metal diboride (TMB2) thin films with AlB2-type crystal structure (Strukturbericht designation C32). Industrial applications are growing rapidly as…
In recent years, two-dimensional boron sheets (borophene) have been experimentally synthesized and theoretically observed as promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of…
Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…
A new method for calculating the critical point parameters (density, temperature, pressure and electrical conductivity) and binodal of vapor-liquid (dielectric-metal) phase transition is proposed. It is based on the assumption that…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
We present the results of simulation studies of a model binary metal-metalloid alloy in which we characterize and explain the local coordination structure, the intermediate structure associated with the packing of these coordination…