The first principles structural study on the Barium Oxonitrido silicate BaSi4O6N2 compound

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Tarih

2018

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Yayıncı

(WITAM-2018)

Erişim Hakkı

info:eu-repo/semantics/openAccess

Özet

By means of first principles calculations, we have studied the structural, electronic, elastic and anisotropy properties of the Barium Oxonitrido silicate (BaSi4O6N2) compounds. The recent study showed that it’s crystal structure is in the hexagonal (P6/mmm, SPG No: 191) where 1a and 1b sites partially occupied by Ba atom with 0.871 and 0.129 ratio, respectively [1]. The elastic constants and lattice dynamical properties of this compound are calculated and its stability is discussed.

Açıklama

Anahtar Kelimeler

BaSi4O6N2

Kaynak

Presented at The International Congress on The World of Technology and Advanced Materials (WITAM-2018),

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