Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy M(x)Zn(1−x)O

Using the hybrid exchange–correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rock salt (B1), zinc-blende (B3) and wurtzite (B4) phases, including the structural par...

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Detalles Bibliográficos
Autores principales: Yu, Jinying, Zhang, Mingke, Zhang, Zihan, Wang, Shangwei, Wu, Yelong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061851/
https://www.ncbi.nlm.nih.gov/pubmed/35518688
http://dx.doi.org/10.1039/c9ra00362b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061851/
https://www.ncbi.nlm.nih.gov/pubmed/35518688
http://dx.doi.org/10.1039/c9ra00362b

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