Jahn-Teller-like origin of the tetragonal distortion in disordered Fe-Pd magnetic shape memory alloys

The electronic structure and magnetic properties of disordered FexPd100-x alloys (50 < x < 85) are investigated in the framework of density functional theory using the full potential local orbital method. Disorder is treated in the coherent potential approximation. Our calculations explain the experimental magnetization data. The origin of the tetragonal distortion in the Fe-Pd magnetic shape memory alloys is found to be a Jahn-Teller-like effect, which allows the system to reduce its band energy in a narrow composition range. Prospects for an optimization of the alloys' properties by adding third elements are discussed.