相关论文: Structural, electronic and optical properties of w…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect 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…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
The molybdate oxides SrMoO$_3$, PbMoO$_3$, and LaMoO$_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Tetragonal Mo5PB2 compound, a recently discovered superconductor, belongs to technologically important class of materials. It is quite surprising to note that a large number of physical properties of Mo5PB2, including elastic properties and…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…
Molecular crystals are a prototypical class of van der Waals (vdW) bound organic materials with excited state properties relevant for optoelectronics applications. Predicting the structure and excited state properties of molecular crystals…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van der Waals (vdW) forces offers a significant improvement in…
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…
In this paper, we carry out a pilot parameter exploration for the collision-induced magnetic reconnection (CMR) mechanism that forms filamentary molecular clouds. Following Kong et al. (2021), we utilize Athena++ to model CMR in the context…