[Published online Journal of Computer Chemistry, Japan Vol.16, 135-138, by J-STAGE]
<Title:> First Principles Evolutionary Search for New Electrides along the Dimensionality of Anionic Electrons
<Author(s):> Tomofumi TADA, Junjie WANG, Hideo HOSONO
<Corresponding author E-Mill:> tada.t.ae(at)m.titech.ac.jpJanuary
<Abstract:> We propose a unique strategy based on the dimensionality of anionic electrons for new inorganic electride search. We adopted strontium phosphide as the initiator for the evolutionary search, and our evolutionary calculations combined with experimental synthesis found the Sr5P3 is a new one-dimensional electride.
<Keywords:> Electride, Evolutionary search, First principles.
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0067/_html/-char/ja/
<Title:> First Principles Evolutionary Search for New Electrides along the Dimensionality of Anionic Electrons
<Author(s):> Tomofumi TADA, Junjie WANG, Hideo HOSONO
<Corresponding author E-Mill:> tada.t.ae(at)m.titech.ac.jpJanuary
<Abstract:> We propose a unique strategy based on the dimensionality of anionic electrons for new inorganic electride search. We adopted strontium phosphide as the initiator for the evolutionary search, and our evolutionary calculations combined with experimental synthesis found the Sr5P3 is a new one-dimensional electride.
<Keywords:> Electride, Evolutionary search, First principles.
<URL:> https://www.jstage.jst.go.jp/article/jccj/16/5/16_2017-0067/_html/-char/ja/
