Ab Initio Investigation of Vibrational, Optical and Thermodynamics Properties of Yttrium Arsenide
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Electronic Materials"
DOI: 10.1007/s11664-017-5623-5
Abstract: The paper reports structural, electronic, vibrational, optical, and thermodynamic properties of the cubic structure of yttrium arsenide (YAs) calculated by density functional calculations. The calculated lattice constant and electronic band gap are 6.445 Å and 2.49 eV… read more here.
Keywords: yttrium arsenide; thermodynamics; investigation vibrational; vibrational optical ... See more keywords
Theoretical investigation of the vibrational structure of the Ar–CO2 complex
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2021.111512
Abstract: Abstract We develop a new flexible-monomer two-body ab initio potential energy surface (PES) for the Ar − CO 2 complex. The accuracy of this new potential function is validated by its agreement in the vibrational… read more here.
Keywords: co2 complex; structure co2; vibrational structure; energy ... See more keywords