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Crystal structures of transition metal pernitrides predicted from first principles

We have extensively explored the stable crystal structures of early-transition metal pernitrides (TMN(2), TM = Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, and Ta) at ambient and high pressures using effective CALYPSO global structure search algorithm in combination with first-principles calculations. We identifi...

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Detalles Bibliográficos
Autores principales:	Yu, Rongmei, Sun, Ermiao, Jiao, Liguang, Cai, Yongmao, Wang, Hongbo, Yao, Yansun
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2018
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9088874/ https://www.ncbi.nlm.nih.gov/pubmed/35558939 http://dx.doi.org/10.1039/c8ra07814a

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