Structural, elastic, electronic, and magnetic properties of Ni2MnSb, Ni2MnSn,and Ni2MnSb0.5Sn0.5magnetic shape memory alloys

摘要

Structural, elastic, electronic, and magnetic properties of the Nickel-based magnetic shape memory alloys (MSMA) Ni2MnSb, Ni2MnSn andNi2MnSb0.5Sn0.5, are investigated using the full-potential linearized plane wave plus local orbital method (FP-LAPW+lo). With Perdew-Burke-Ernzerhof (PBE) exchange-correlation, generalized gradient approximation (GGA) is used to describe the electronic exchange corre-lation energy. Equilibrium lattice constant, bulk modulus, and its pressure derivative are calculated and compared with available data. Usingthe total energy versus strain in the framework of the FP-LAPW+lo approach, we compute the elastic constants of the studied compounds intheir austenite structure. Good agreement is found with other calculations both for Ni2MnSb and Ni2MnSn. Magnetic moments agree wellwith available results.