Publications

2024

• Thermoelastic Properties Of The Ti\(_{2}\)AlC MAX Phase: An Ab Initio Study
• Elastic and thermal properties of selected 211 MAX phases: A DFT study: An ab initio study

2023

• The effective sensing and sequestration of metal ions and dyes using functionalized biosorbents

2022

• The impact of anionic vacancies on the mechanical properties of NbC and NbN: An ab initio study
• Low Born effective Charges, High Covalency and Strong Optical Activity in \( X_{3}^{2+} Bi^{3-} N^{3-} \) (X=Ca,Sr,Ba) inverse-perovskites

2021

• ab initio insights into Graphene-Zirconium disulfide/diselenide heterostructure as electrode material for alkali-ion batteries

2020

• Two-dimensional graphene–HfS₂ van der Waals heterostructure as electrode material for alkali-ion batteries
• First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to- tail 180^° domain walls in PbTiO₃ ferroelectric thin films.
• Interplay of lattice distortion and bands near the Fermi level in ATiO₃ (A=Ca, Sr, Ba)
• Origin of band inversion in topological Bi₂Se₃