Computationally predicted energies and properties of defects

Ismayilova N., Asadullayeva S.

Indian Journal of Physics, vol.98, no.3, pp.1103-1107, 2024 (SCI-Expanded, Scopus) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 98 Say: 3
  • Nəşr tarixi: 2024
  • Doi nömrəsi: 10.1007/s12648-023-02858-x
  • jurnalın adı: Indian Journal of Physics
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, INSPEC, zbMATH
  • Səhifə sayı: pp.1103-1107
  • Açar sözlər: Approximation, Band gap, Density functional theory, Electronic structure, Ferromagnetism
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Yox

Qısa məlumat

In the present work, we propose an improved method for calculating formation energies, which reduces the self-interaction error of the general gradient approximation and solves the band gap problem. We describe a general comparison of the results obtained with different functionals. We demonstrate that approximation and exchange correlation functions combination used in this work improve the band gap problem of DFT and increase the formation energy of vacancy. The effect of impurity atoms on density of state and formation energy was studied.