相关论文: Electronic and Lattice Dynamical Properties of Ti2…

The electronic and magnetic properties of Ti\raisebox{-.2ex}{\scriptsize 2}CoSi Heusler compound are investigated using density functional calculations. The optimized lattice constant is found to be 6.030 A. The compound is a half-metallic…

The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide…

First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…

The knowledge of Half-Heusler compounds have attracted much attention as materials for thermoelectric applications. In this work, we investigate, using first-principles calculations, the electronic, vibrational, and defect properties of…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

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…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared…

We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…

We have used ab-initio density functional theory technique to understand the phase transitions and structural changes in various high temperature/pressure phases of LiAlO2. The electronic band structure as well as phonon spectra are…

We combined the bond order length strength and bond charge models and the topological concept to obtain the nonbonding, bonding, and antibonding states of the T type WTe$_2$/MoS$_2$ heterostructure.The energy band projection method and…

The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…

The availability of ab initio electronic calculations and the concomitant techniques for deriving the corresponding lattice dynamics have been profusely used for calculating thermodynamic and vibrational properties of semiconductors, as…

First principles calculations of the vibrational, thermodynamic and mechanical properties of the Ni-Ti-Sn Heusler and half-Heusler compounds have been performed. First, we have calculated the Raman and infrared spectra of NiTiSn, providing…

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…

We present a study of the electronic and optical bandgap in layered TiS3, an almost unexplored semiconductor that has attracted recent attention because of its large carrier mobility and inplane anisotropic properties, to determine its…

We measured the complex dynamic elastic modulus of MgB2 between 1.3 and 650 K at frequencies included between 5 and 70 kHz. The main purpose of this work is to search for possible lattice instabilities, which could contribute to enhance the…

Mechanical and electronic properties of $s$-triazine are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for $s$-triazine sheet are found to be less than that of…

Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…