Related papers: The structural, elastic, electronic and optical pr…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
The ideal strength is crucial for predicting material behavior under extreme conditions, which can provide insights into material limits, guide design and engineer for enhanced performance and durability. In this work, we present a method…
On experimental side, BaFe$_2$As$_2$ without doping has been made superconducting by applying appropriate pressure (2-6 GPa). Here, we use a full-potential linearized augmented plane wave method within the density-functional theory to…
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
Magnetic gels are composite materials, consisting of a polymer matrix and embedded magnetic particles. Those are mechanically coupled to each other, giving rise to the magnetostrictive effects as well as to a controllable overall elasticity…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
Using density functional theory (DFT), we investigate mechanical properties of a few 2D metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) having Dirac and flat bands. These porous materials have become a subject of…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to high-Tc hydrides) hydrostatic pressures. We have investigated…
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
Manganese monophosphide (MnP) shows complicated magnetic states varying with both temperature and pressure. We calculate the magnetic and electronic structures of MnP at different pressures using first-principles methods and obtain spiral…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type…
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…
The structural, electronic, optical and vibrational properties of the collapsed (10,10) single-walled carbon nanotube bundle under hydrostatic pressure have been studied by the first-principles calculations. Some features are observed in…
Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of…