Effects of strain on the electronic and phononic properties of Fe intercalated TaS₂ using density functional theory

Intercalated metal monolayers have interesting electronic, magnetic, and phononic properties that may provide potential technological applications. In this study, we examine the effects of stress and strain on the properties of Fe intercalated TaS2. Using density functional theory, we determine the electronic band structure, density of states, and phonon spectra for 2H-TaS2, Fe_1/4-TaS2, and Fe_1/3-TaS2 and the effects of isotropic and uniaxial strain. Through an analysis of the systems, we show how stress shifts the phononic modes of the Fe atoms.