First-principles investigations of electronic, magnetic and thermodynamic properties of Heusler alloy Co2Mn1−xTixSn

• The cubic L21 phase is stable and all the alloys prone to ductility from analysis of elastic constants.
• The total magnetic moments are in agreement with the generalized Slater-Pauling line.
• The Fermi level can be shifted within the gap by changing the Ti concentration.
• The TC estimated from J0 qualitatively accords with the experimental values.
• The temperature dependent bulk modulus, heat capacity and coefficient of thermal expansion have been obtained.

Using first-principles density functional theory based method we have investigated the electronic, magnetic and thermodynamic properties of Heusler alloy Co2Mn1−xTixSn. From analysis of elastic constants, we find that the cubic L21 phase is stable and all the alloys prone to ductility for Co2Mn1−xTixSn alloy. The total magnetic moment decreases with increasing x, in agreement with the generalized Slater-Pauling rule. Band structure calculations show that the minority DOS exhibits a gap around Fermi level confirming the half-metallic character of the material for all the concentrations studied and the Fermi level can be shifted within the minority spin gap by changing the Ti concentration. The Curie temperature TC estimated from the effective exchange constant J0 decreases with x, and qualitatively accords with the experimental values. Finally, by using a quasi-harmonic Debye model, the temperature dependent bulk modulus, heat capacity and coefficient of thermal expansion have been obtained in the present work.