Band structure and vacancy formation in β-Ag2S: Ab-initio study

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Alekberov O., Cahangirli Z., Paucar R., Huseynova S., Abdulzade N., Nakhmedov A., ...daha çox

Physica Status Solidi (C) Current Topics in Solid State Physics, vol.12, no.6, pp.672-675, 2015 (Scopus)

• Nəşrin Növü: Article / Article
• Cild: 12 Say: 6
• Nəşr tarixi: 2015
• Doi nömrəsi: 10.1002/pssc.201400335
• jurnalın adı: Physica Status Solidi (C) Current Topics in Solid State Physics
• Jurnalın baxıldığı indekslər: Scopus
• Səhifə sayı: pp.672-675
• Açar sözlər: Defect formation energy, DFT, Electronic structure, Vacancy
• Açıq Arxiv Kolleksiyası: Məqalə
• Adres: Bəli

Qısa məlumat

Electronic band structure, together with formation energy of native point defects has been studied for β-Ag2S superionic material. The density-functional full-potential calculations have been carried out for perfect crystal and defect structure. In latter case a 96-atom supercell has been composed and account of structural relaxation around a vacancy has been taken up to second nearest neighbor. Formation energies of point defects have been obtained and compared. According to comparison, cation vacancies are the dominant intrinsic defects in β-Ag2S and transition into a state with high ionic conductivity is probably related with their abrupt concentration increase with increasing temperature.