A first-principles study on Ga stabilized δ-Pu phase stability based on structural and electronic properties

•A systematic density functional theory study was performed on δ-Pu-Ga alloys for a wide range of Ga concentrations to investigate the structural, energetic, and electronic properties.•The bond length distortions around the Ga atom were in agreement with experimental EXAFS data.•The alloy theoretical atomic volume decreases with increasing Ga concentration agreeing with previously published theoretical and experimental results.•The Pu-Ga bond lengths contracted due to hybridization between the Pu 7 s and 6d states with the Ga 4p states, and a decrease in the Pu 5f states at the Fermi energy with increasing Ga content is noted.