Investigation of pressure dependence of mechanical properties of SbSI compound in paraelectric phase by Ab Initio method
Sign Up to like & getrecommendations! Published in 2021 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2021.e00568
Abstract: Abstract The structural parameters as atomic positions, lattice constants, volume and density were determined using the Quantum Espresso software by geometric optimization at ambient pressure and under hydro static pressure. Using optimized values, elastic constants… read more here.
Keywords: investigation pressure; mechanical properties; dependence mechanical; pressure ... See more keywords
Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th3N4
Sign Up to like & getrecommendations! Published in 2020 at "High Pressure Research"
DOI: 10.1080/08957959.2020.1763335
Abstract: ABSTRACT The crystal structures, lattice dynamics, mechanical, electronic properties, and electron–phonon coupling of under environmental conditions and high pressures have been studied by merging first-principles calculations and particle-swarm optimization algorithm. Four structures are identified for… read more here.
Keywords: phase; investigation pressure; induced structural; initio investigation ... See more keywords