In recent years, research on magnetic materials has been one of the most technologically appealing developments in materials science. Among other applications, magnetic materials are essential components of data storage and information processing in computer hardware elements, such as hard drives and random access memories. Here, we present a theoretical study of structural, magnetic and electronic properties of ferrimagnetic Co2Ti1−xFexSi (x = 0, 0.25, 0.5), using density functional calculations. We show that the magnetic moment of Co2Ti1−xFexSi increases when Ti is substituted with Fe, consistent with experimental findings. Calculations also indicate that Co2Ti1−xFexSi remains nearly half-metallic for x ≤ 0.5. The Curie temperature is enhanced due to Fe substitution from 340 K for Co2TiSi to 780 K for Co2Ti0.5Fe0.5Si. The change in Fe concentration is also found to affect the lattice constant. The predicted large band gaps and high Curie temperatures make these materials promising for room temperature spin-based electronics
