Javaria Batool

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

Der-you Kao, Kushantha P. K. Withanage, Torsten Hahn et al. · The Journal of Chemical Physics · 2017 · 46 citations · Full text

Engineering, Optimal Local Orbitals, Self-consistent Self-interaction +17

Investigation of structural, electronic and optical properties of (V+P)-doped BaZrO3 for photocatalytic applications using density functional theory

Shaheen Akhtar, Syed Muahmmad Alay-e-Abbas, Javaria Batool et al. · Journal of Physics and Chemistry of Solids · 2020 · 32 citations

Materials Science, Optical Materials, Engineering +8

Thermodynamic, electronic, and magnetic properties of intrinsic vacancy defects in antiperovskite Ca3SnO

Javaria Batool, Syed Muhammad Alay-e-Abbas, Nasir Amin · Journal of Applied Physics · 2017 · 31 citations

Magnetic Properties, Engineering, Halide Perovskites +19

The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr₃SnO: a first-principles study

Javaria Batool, Syed Muhammad Alay-e-Abbas, Adnan Ali et al. · RSC Advances · 2017 · 20 citations · Full text

Magnetic Properties, Thermodynamic Stability Diagram, Engineering +19

First-principles evaluation of electronic and optical properties of (Mo, C) codoped BaHfO3 for applications in photocatalysis

Shaheen Akhtar, Syed Muhammad Alay-e-Abbas, S.M. Ghulam Abbas et al. · Journal of Applied Physics · 2018 · 17 citations

Photocatalysis Potential, Optical Materials, First-principles Evaluation +22