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

We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…

3R-MoS2, a MoS2 polytype with broken inversion symmetry, enables unique light-matter interactions and is promising for linear and nonlinear integrated photonics beyond the monolayer limit. Yet, systematic studies of its thickness-dependent…

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…

Highly dense MgB2 policrystalline bulk materials, obtained by reactive liquid infiltration, have been characterized in their superconducting transport and magnetic properties in magnetic field and in a temperature range of interest for the…

Elastic constants and their derived properties of various cubic Heusler compounds were calculated using first-principles density functional theory. To begin with, Cu$_2$MnAl is used as a case study to explain the interpretation of the basic…

We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…

VO$_2$ is a unique phase change material with strongly anisotropic electronic properties. Recently, samples have been prepared that present a co-existence of phases and thus form metal-insulator junctions of the same chemical compound.…

We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…

This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…

Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…

Electric and thermoelectric properties of strictly monolayer MoS$_2$ films, which are grown using a novel micro-cavity based CVD growth technique, have been studied under diverse environmental and annealing conditions. Resistance of a…

A superconducting metasurface operating in the THz range and based on the complementary metamaterial approach is discussed. Experimental measurements as a function of temperature and magnetic field display a modulation of the metasurface…

We present a comprehensive first-principles investigation of the structural stability, vibrational characteristics, and superconducting properties of the Janus Ti2CSH monolayer. Janus MXene (JMXene) materials, such as Ti2CSH, have attracted…

In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…

MAB phases are a new class of layered ternary materials that have already shown a number of outstanding properties. Here, we investigate defect evolution and radiation tolerance of two MAB phases, MoAlB and Fe2AlB2, using a combination of…

The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…

We investigated a high-quality MgB$_{2}$ thin film with a thickness of $\sim$1000 nm on an Al$_{2}$O$_{3}$ substrate using optical spectroscopy. We measured the reflectance spectra of the film at various temperatures both below, and above,…

We report the phase diagram of NdO1-xFxBiS2 (x=0.1, 0.3, 0.5, 0.7, 0.9) compound. The samples synthesized by the vacuum encapsulation technique are crystallized in a tetragonal P4/nmm space group. The superconductivity of all samples is…

A new series of MAX family designated as 321 phases are recently reported with Nb3As2C, V3As2C, Nb3P2C and Ta3P2C. Most of the physical properties of these new MAX phase compounds are unexplored and the present study aims to investigate…

Electronic structure and chemical bonding in TiX2 (X=S, Se, Te), TMxTiSe2 (TM=Cr, Mn, Cu) and CrxTi1-xSe2 were studied by x-ray resonance photoemission and absorption spectroscopy. These methods are detected to be strong sensitive to…