DFT based study of structural and magnetic properties of full-Heusler compounds

Recent developments in the field of magneto-electronics and spintronics have motivated the research on ferromagnetic materials such as Heusler compounds. Full-Heusler compounds of type X2YZ (X= Co, Y= Mn, Z= Si/Ge) are interesting as they exhibit higher Curie temperature than other half-metallic materials. Small value of total magnetic moment for such systems gives them additional advantage. In the present paper, we have used pseudo potential plane wave method based on density functional theory (DFT) and studied various properties of Co2MnSi Heusler compound. Density of states (DOS) and band structure calculations show half-metallicity for such alloy. The magnetic moment comes out to be 5.09 Bohr magneton/cell. The observed results are in qualitative agreement with other theoretical and experimental predictions.