First principles calculations of structural, electronic, mechanical and thermoelectric properties of cubic ATiO3 (A= Be, Mg, Ca, Sr and Ba) perovskite oxide
Sign Up to like & getrecommendations! Published in 2021 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2021.e00562
Abstract: Abstract First principle calculation was performed to investigate material properties such as structural, electronic, mechanical and thermoelectric of ATiO3 (Be, Mg, Ca, Sr or Ba) a perovskite based oxide within density functional theory. Calculations were… read more here.
Keywords: mechanical thermoelectric; electronic mechanical; structural electronic; atio3 perovskite ... See more keywords
Investigation of the electronic structure, mechanical and thermoelectric properties of novel semiconductor compounds: XYTe (X=Ti/Sc; Y= Fe/Co)
Sign Up to like & getrecommendations! Published in 2023 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d3cp01478a
Abstract: We report the structural, mechanical, electronic, phonon, and thermoelectric properties of new XYTe (X= Ti/Sc; Y = Fe/Co) half-Heusler compounds by employing the first principles based DFT computation and Boltzmann... read more here.
Keywords: mechanical thermoelectric; structure mechanical; electronic structure; investigation electronic ... See more keywords