Physical Properties of Magnesium Nitridophosphate (Mg2PN3) Compound

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Tarih

2018

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

Sayı

Künye