Structural Diversity and Electron Confinement in LiN: Potential for 0-D, 2-D, and 3-D Electrides

In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram, we explore theoretically the ground-state structures and electronic properties of LiN at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led...

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Publicado en:	Journal of the American Chemical Society Vol. 138; no. 42; pp. 14108 - 14121
Autores principales:	Yuta Tsuji, Dasari, Prasad L. V. K., Elatresh, S. F., Hoffmann, Roald, Ashcroft, N. W.
Formato:	Artículo
Publicado:	American Chemical Society 10/26/2016
Materias:	Lithium nitrides Structural analysis (Science) Nitrogen compound synthesis Azide synthesis Electronic band structure
Acceso en línea:	Ver este registro en EBSCOhost