Revealing the trend of structural, electronic, mechanical and vibrational properties in Co2VX (X= Si, Ge, Sn)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2021.122065
Abstract: Abstract We report systematic first-principles calculations on the series of Cobalt based full-Heuslers Co2VX (X = Si, Ge, Sn) highlighting the role of X (X = Si, Ge, Sn) atom in determining the strength of hybridization of d-orbitals and… read more here.
Keywords: electronic mechanical; trend structural; revealing trend; structural electronic ... See more keywords
Mechanical Vibrational Relaxation of NO Scattering from Metal and Insulator Surfaces: When and Why They Are Different.
Sign Up to like & getrecommendations! Published in 2021 at "Physical review letters"
DOI: 10.1103/physrevlett.126.156101
Abstract: NO scattering from metallic and insulating surfaces represents contrasting benchmark systems for understanding energy transfer at gas-surface interface. Strikingly different behaviors of highly vibrationally excited NO scattered from Au(111) and LiF(001) were observed and attributed… read more here.
Keywords: vibrational relaxation; energy transfer; mechanical vibrational; scattering metal ... See more keywords
Investigation of the electronic, optical, elastic, mechanical and vibrational properties of CuI using HSE03
Sign Up to like & getrecommendations! Published in 2023 at "Modern Physics Letters B"
DOI: 10.1142/s0217984923500379
Abstract: Ab Initio density functional theory (DFT) simulations have been employed to systematically explore the electronic, optical, elastic, mechanical and vibrational properties. In this study, we revealed that [Formula: see text]-CuI has a wide direct bandgap… read more here.
Keywords: electronic optical; mechanical vibrational; vibrational properties; optical elastic ... See more keywords