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The structural, elastic and electronic properties of ReN are investigated by first-principles calculations based on density functional theory. Two competing structures, i.e., CsCl-like and NiAs-like structures, are found and the most stable structure, NiAs-like, has a hexagonal symmetry which belongs to space group P63/mmc with a=2.7472 and c=5.8180 AA. ReN with hexagonal symmetry is a metal ultra-incompressible solid and has less elastic anisotropy. The ultra-incompressibility of ReN is attributed to its high valence electron density and strong covalence bondings. Calculations of density of states and charge density distribution, together with Mulliken atomic population analysis, show that the bondings of ReN should be a mixture of metallic, covalent, and ionic bondings. Our results indicate that ReN can be used as a potential ultra-incompressible conductor. In particular, we obtain a superconducting transition temperature T$_c$=4.8 K for ReN.
The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN$_{2}$: honeycomb and tetragonal structures. The phonon spectra establish th
Radiative cooling has recently revived due to its significant potential as an environmentally friendly cooling technology. However, the design of particle-matrix cooling nanocomposites was generally carried out via tedious trial-and-error approaches,
In the context of the search for environment-respectful, lead- and bismuth- free chemical compounds for devices such as actuators, SnTiO3 (ST) is investigated from first principles within DFT. Full geometry optimization provides a stable tetragonal s
A comprehensive study on the evolution of Stoner factor with doping concentration for various doped 122 systems (like BaFe$_2$As$_2$, SrFe$_2$As$_2$) of Fe-based superconductors is presented. Our first principles electronic structure calculations rev
The band structure, optical and defects properties of Ba_{2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or trans- parent conducting material. Ba_{2}TeO crystalliz