相关论文: Electronic and Lattice Dynamical Properties of Ti2…
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.…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
This work systematically investigates the potential of the hybrid anion semiconductor AgBiSCl2 for photovoltaic and thermoelectric applications, aiming to provide theoretical guidance for high-performance energy conversion devices.…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
The atomic structure and elastic properties of Y-silicon nanowire junctions of fork- and bough-types were theoretically studied and effective Young modulus were calculated using the Tersoff interatomic potential. In the final stages of…
The lattice constants of Strontium titanate perovskite has been studied using the Density functional theory formalism at the PBE and the HSE levels of theory. The study has been done in all the 3 existing phases; namely cubic, orthorhombic…
The effect of high pressure on structural and electronic properties of the novel superconductor \MB has been calculated using the full-potential linearized augmented-plane-wave method. Despite the layered crystal structure of \MB nearly…
We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on…
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…
First-principles electronic-structure computes the lattice and elastic constants of single-crystal TiB and NbB and changes with Nb, Ti, Al, and V solutes. The data is built into an interpolation formula for lattice and elastic constants of…
We explore the structural, electronic, mechanical and thermoelectric properties of a new half Heusler compound, HfPtPb which is all metallic heavy element and has been recently been proposed to be stable [Nature Chem 7 (2015) 308]. In the…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range…
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…
We present the structural, electronic and superconducting properties of Li2B2 under pressure within the framework of the density functional theory. The structural parameters, electronic band structure, phonon frequency of the E2g phonon…
First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…
Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…
The lattice parameters of MgB2 up to pressures of 8 GPa were determined using high-resolution x-ray powder diffraction in a diamond anvil cell. The bulk modulus, B0, was determined to be 151 +-5 GPa. Both experimental and first-principles…
Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…