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

In this work, we have explored via first principles study of mechanical properties including Vickers hardness and mechanical anisotropy, electronic charge density distribution, Fermi surface, thermodynamic and optical properties of the…

Structural, electronic, and optical properties for the cubic, tetragonal, and monoclinic crystalline phases of ZrO2, as derived from it ab initio full-relativistic calculations, are presented. The electronic structure calculations were…

An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…

Identifying the two-dimensional (2D) topological insulating (TI) state in new materials and its control are crucial aspects towards the development of voltage-controlled spintronic devices with low power dissipation. Members of the 2D…

This article reports the study of SnO by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical of SnO under high…

The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature…

We report here perhaps the first successful synthesis and structural characterization of the n=3 family member of Tin+1AlCn, i. e. Ti4AlC3. X-ray Powder diffraction (XRD) data shows characteristic reflections of from corresponding to…

The electronic structure, magnetism and phase stability of Pt2-xMn1+xGa(x=0, 0.25, 0.5, 0.75, 1) alloys are studied by first-principle calculations. The calculations reveal that a potential magnetic martensitic transformation can be…

We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…

The dielectric properties of alpha-MgH2 are investigated in the photon energy range between 1 and 6.5 eV. For this purpose, a novel sample configuration and experimental setup are developed that allow both optical transmission and…

The structural, electronic, elastic and optical properties of tetragonal (P4mm) phase of Pb0.5Sn0.5TiO3 (PSTO) and Pb0.5Sn0.5Ti0.5(Zr0.5)O3 (PSTZO) are examined by first-principles calculations based on the density functional theory (DFT)…

We report the first optical study of CaAlSi, a superconductor which displays both the crystal structure of MgB2 and the electronic band structure of intercalated graphites. The reflectivity of a CaAlSi single crystal was measured down to…

Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2, MgCN2, and MgSiN2) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials…

Hydrogel/inorganic composites have attracted attention in many applications, such as optoelectronic devices, biosensors, catalysis, and energy storage because of their capacity to increase and regulate optical and electronic features. In…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

The mechanical behavior of a Mo-TiC30 vol.% ceramic-metal composite was investigated over a large temperature range (25^{\circ}C to 700^{\circ}C). High-energy X-ray tomography was used to reveal the percolation of the hard titanium carbide…

Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…

New calculations for vanadium dioxide, one of the most controversely discussed materials for decades, reveal that band theory as based on density functional theory is well capable of correctly describing the electronic and magnetic…

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical…

The van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…