First-principles study of the atomic and electronic properties of (1 0 0) stacking faults in BaSnO3 crystal
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.01.036
Abstract: Abstract We investigated the atomic and electronic properties of (1 0 0) stacking fault (SF) in undoped and La-doped BaSnO3 by first-principles calculations. It was found that 1/2[1 1 1] (1 0 0) SF is energetically favorable when Ba atoms occupy… read more here.
Keywords: principles study; study atomic; atomic electronic; electronic properties ... See more keywords
First-principles study of the atomic structure of glassy Ga10Ge15Te75
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Non-crystalline Solids"
DOI: 10.1016/j.jnoncrysol.2018.03.039
Abstract: Abstract First-principles molecular dynamics have been employed to highlight the structural properties of glassy Ga10Ge15Te75 (GGT), a promising disordered system for infrared applications. Our approach relies entirely on the predictive power of density functional theory,… read more here.
Keywords: glassy ga10ge15te75; principles study; atomic structure; study atomic ... See more keywords
Experimental and Theoretical Study of the Atomic Structure Evolution of High-Entropy Alloys Based on Fe, Cr, Ni, Mn, and Co upon Thermal and Radiation Aging
Sign Up to like & getrecommendations! Published in 2020 at "Physics of the Solid State"
DOI: 10.1134/s1063783420030130
Abstract: Abstract A comprehensive experimental–theoretical study of the processes of local ordering of multicomponent alloys has been carried out. Atom probe tomography and measurement of electrical resistance during isochronal annealing are used as experimental techniques. Atomistic… read more here.
Keywords: theoretical study; atomic structure; study atomic; experimental theoretical ... See more keywords