The crystal structures, phase stabilities, electronic structures and bonding features of iridium borides from first-principles calculations

We present results of an unbiased structure search for the lowest energy crystalline structures of various stoichiometric iridium borides, using first-principles calculations combined with particle swarm optimization algorithms. As a result, besides three stable phases of C2/m-Ir(3)B(2), Fmm2-Ir(4)B...

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Detalles Bibliográficos
Autores principales: Zhang, Jinquan, Jin, Yuanyuan, Zhang, Chuanzhao, Wang, Yanqi, Tang, Libiao, Li, Song, Ju, Meng, Wang, Jingjing, Sun, Weiguo, Dou, Xilong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9008517/
https://www.ncbi.nlm.nih.gov/pubmed/35432946
http://dx.doi.org/10.1039/d2ra01593e

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9008517/
https://www.ncbi.nlm.nih.gov/pubmed/35432946
http://dx.doi.org/10.1039/d2ra01593e

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