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
Electronic and optical properties of pyrochlore Re2Ti2O7 (Re = Sm and Eu) from first-principles
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Applied Physics"
DOI: 10.1063/5.0200783
Abstract: Rare-earth titanate oxides are believed to be prospective functional materials for photocatalytic and photoluminescent applications because of their excellent optical properties and thermal stability of their physical properties. However, the relationships between optical properties and… read more here.
Keywords: electronic optical; sm2ti2o7 eu2ti2o7; first principles; properties pyrochlore ... See more keywords