Physical Properties of Magnesium Nitridophosphate (Mg2PN3) Compound
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Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Inst Physics
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this work, we investigated structural, electronic and optical properties of orthorhombic Mg2PN3 compound. The calculations were performed with full-potential linearized augmented plane-wave (FP-LAPW) method based on Density Functional Theory by using Wien2k packet. PBE-GGA (Perdew, Burke and Ernzerhof) were selected as exchangecorrelation functional. We calculated cell dimensions, bulk modulus and cohesive energy of this compound. The calculated structural parameters have good agreement with experimental works. We calculated DOS curve, electronic band structure, dielectric function, absorption coefficient and optical conductivity parameters. The DOS and electronic band calculations show that Mg2PN3 has indirect band gap with 5.2 eV value.
Açıklama
34th International Physics Congress (IPS) of the Turkish-Physical-Society (TPS) -- SEP 05-09, 2018 -- Konacik, TURKEY
Anahtar Kelimeler
Nitridophosphate, Mg2pn3, Electronic Properties, Optical Properties, Ab-Initio Calculations, Fp-Lapw
Kaynak
Turkish Physical Society 34th International Physics Congress (Tps34)
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
2042
