相关论文: New MAX Phase Compound Mo2TiAlC2: First-principles…

SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…

The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…

Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…

Over the past few years, there has been a growing interest in layered transition metal dichalcogenides (TMD) such as molybdenum disulfide (MoS2). Most studies so far have focused on the electronic and optoelectronic properties of…

Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…

Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance could provide a path toward successful synthesis of…

In this study, we have used density functional theory (DFT) based first-principles investigation of the physical properties of prospective NbAlB compound for the first time. From the analysis of the cohesive energy and enthalpy of…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. This hypothetical compound is found to possess higher bulk…

Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

Thermal shock resistance is one of the performance-defining properties for applications where extreme temperature gradients are required. The thermal shock resistance of a material can be described by means of the thermal shock parameter…

Electronic and dielectric properties of vapor-phase grown MoS_{2} have been investigated in metal/MoS_{2}/silicon capacitor structures by capacitance-voltage and conductancevoltage techniques. Analytical methods confirm the MoS_{2} layered…

The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…

Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…

By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of…

This work reports on the elastic and electronic properties of the newly discovered superconductor Th2NiC2 (A .Machado, et al., Supercond. Sci. Technol. 25 (2012) 045010) as obtained within ab initio calculations. We found that Th2NiC2 is…

In this paper, we reported the structural properties and superconductivity of Mg(B1-xCx)2 compounds. Powder x-ray diffraction results indicate that the samples crystallize in a hexagonal AlB2-type structure. Due to the chemical activity of…

In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…