Electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds: Effect of transition metal Me = Sc, Ti and Zr
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2019.e00406
Abstract: Abstract In present paper, the electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds (Me = Sc, Ti and Zr) have been systematically investigated using the first principles calculations to show the effect of… read more here.
Keywords: chemical; chemical bonding; optical elastic; structure chemical ... See more keywords
Structural, electronic, bonding and optical properties of LiBaPO4: A comparative study of monoclinic and trigonal phases
Sign Up to like & getrecommendations! Published in 2021 at "Physica Scripta"
DOI: 10.1088/1402-4896/abe1f9
Abstract: Crystal structure, electronic, bonding and optical properties of monoclinic and trigonal phases of LiBaPO4 compound have been explored using the density functional theory based orthogonalized linear combination of atomic orbitals method. The outcomes of band… read more here.
Keywords: trigonal phases; structural electronic; optical properties; bonding optical ... See more keywords