The structural, electronic, magnetic and mechanical properties of d0 binary Heusler alloys XF3 (X = Be, Mg, Ca, Sr, Ba)

The first-principles calculations within generalized gradient approximation (GGA) method are employed to study the structural, electronic, magnetic and mechanical properties of d(0) binary Heusler alloys XF3 (X = Be, Mg, Ca, Sr, Ba). They have integer magnetic moments per formula unit 1 mu(B)/f.u., and the most stable state is ferromagnetic (FM) state. They have thermodynamic stabilities because the formation energies are negative and the cohesion energies are positive. The elastic constants C-ij satisfy the mechanical stability conditions. Their HM properties are robust under the effect of hydrostatic strain and tetragonal strain.