The First-Principle Study on The Holmium Oxonitridosilicate (Ho3Si5N9O) Compound: Mechanical and Electronic Properties
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Tarih
2018
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
(WITAM-2018
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
We have used to ab-initio methods for determining the structural, electronic, and elastic properties for the Ho3Si5N9O compound in the orthorhombic Pbcm structure (Space Group No:57, Z=4). The DFT-PBE and PPPAW approaches are used for predictions which implemented in the VASP package. We have computed the basic physical parameters such as lattice constants, bulk modulus, elastic constants. The calculations reveal that Ho3Si5N9O is mechanically stable and that an indirect band gap semiconductor compound.
Açıklama
Anahtar Kelimeler
DFT, Ab-initio, Oxonitridosilicate, Ho3Si5N9O
Kaynak
International Congress on The World of Technology and Advanced Materials (WITAM-2018)
