Elastic, Electronic, and Optical properties of NaSnX (X=Sb, Bi, As): First principle calculations
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Tarih
2019
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In the present work, the structural, mechanical, electronic and optical properties of NaSnX (X=Sb, B, As) compounds have been investigated by means of first principles calculations. The generalized gradient approximation has been used for modeling the exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental and theoretical lattice parameters. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, sound velocities and the Debye temperatures using the calculated elastic constants for NaSnSb, NaSnBi and NaSnAs compounds have been obtained. The electronic band structure and the projected density of states corresponding to the electronic band structure have calculated. and interpreted. The obtained electronic band structure for NaSnSb and NaSnBi compounds are metallic in nature, and the NaSnAs compound is also a narrow semiconductor. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function, the energy-loss function, optical conductivity, and reflection along the x- and z- axes.
Açıklama
5th International Conference on Competitive Materials and Technology Processes (ic-cmtp) -- OCT 08-12, 2018 -- Miskolc-Lillafured, HUNGARY
Anahtar Kelimeler
Kaynak
5th International Conference on Competitive Materials and Technology Processes
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
613
