Related papers: A comprehensive study of the physical properties o…
Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…
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…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
Td-WTe2 is a topological Weyl semimetal. WTe2 in the orthorhombic structure is stable at room temperature. Elastic, electronic, bonding, and optoelectronic properties of WTe2 have been investigated in detail in this work using the density…
First-principles calculations were performed to investigate electronic and elastic properties of the newly discovered 7.5K superconductor: layered Nb2InC. As a result, electronic bands, total and site-projected l- decomposed DOS at the…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
In this work, we study the electronic properties of monolayer transition metal dichalcogenide materials subjected to aliovalent doping, using Nb-doped WS2 as an exemplar. Scanning transmission electron microscopy imaging of the as-grown…
Anisotropy refers to the property of a material exhibiting directionally dependent features. In this paper, we introduce black phosphorous (BP), the most stable allotrope of phosphorus in layered orthorhombic structure with a bandgap of 0.3…
In recent years, the investigation of novel materials for various technological applications has gained much importance in materials science research. Tri-molybdenum phosphide (Mo3P), a promising transition metal phosphide (TMP), has…
Natural hyperbolic materials offer a powerful platform for light-matter interactions by supporting highly anisotropic electromagnetic modes without the need for artificial patterning. In this work, we experimentally demonstrate that the…
A large number of hitherto unexplored elastic, thermophysical, acoustic, and optoelectronic properties of a double Weyl semimetal SrSi2 have been investigated in this study. Density functional theory (DFT) based methodology has been…
NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…
In this investigation, we have used the density functional theory (DFT) to investigate several aspects of the half-Heusler compound HoPdBi. The following properties have been studied: spin polarized electronic properties, magnetic moment,…
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…
We investigate the structural, electronic, mechanical and elastic properties of two niobium based intermetallic compounds Nb3Be and Nb3Be2 by using the DFT based theoretical method. A good agreement is found among the structural parameters…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
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…
Mo2P as a new member of the advancing two-dimensional (2D) materials family has been theoretically identified in this study. We conducted extensive density functional theory calculations to explore the crystal structure, dynamical…
In the present report, we investigate various properties of the Nb2PdS5 superconductor. Scanning electron microscopy displayed slabs like laminar growth of Nb2PdS5while X-ray photoelectron spectroscopy exhibited the hybridization of Sulphur…
Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid state materials. MnPt5P, a new derivative of the rare-earth-free ferromagnetic MnPt5As, was discovered and is presented in this work. MnPt5P…