FIRST PRINCIPLE CALCULATION OF ELECTRONIC STRUCTURE, DENSITY OF STATE AND DIELECTRIC FUNCTION OF BISMUTH TELLURIUM IODINE

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Orudjev G., Ismayilova N.

Advanced Physical Research, vol.1, no.1, pp.37-41, 2019 (Scopus)

• Nəşrin Növü: Article / Article
• Cild: 1 Say: 1
• Nəşr tarixi: 2019
• jurnalın adı: Advanced Physical Research
• Jurnalın baxıldığı indekslər: Scopus
• Səhifə sayı: pp.37-41
• Açar sözlər: dielectric function, electronic structure, first principle, optical transition, the density of state
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Yox

Qısa məlumat

The electronic structure, total and partial density of states (DOS) and dielectric functions of BiTeI are calculated by using full potential-linearized augmented plane wave (FP-LAPW) method in the framework density functional theory (DFT) with the generalized gradient approximation (GGA) by WIEN2k package. Our calculations show that BiTeI is a narrow band gap semiconductor with taking into account spin splitting at the band edges. In the presented article the relevant interband optical transitions are found and given the interpretation within a calculated band structure.