First principle calculations of structural and electronic properties of pyrochlore Y2Ru2O7 and Y1-xMxRu2O7−δ (M=Mg, Ca, Sr, Ba, Zn, Cd and Hg)
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2021.110145
Abstract: Abstract The electronic structural and electronic properties of pyrochlore Y2Ru2O7 (YRO) and Y1-xMxRu2O7−δ (M = Mg, Ca, Sr, Ba, Zn, Cd and Hg) were investigated using first-principle calculation based on GGA + U and HSE06 hybrid functional. The schematic… read more here.
Keywords: pyrochlore y2ru2o7; xmxru2o7; structural electronic; first principle ... See more keywords