Portal de Periódicos da CAPES

Ru2FeGa Heusler alaşımının yapısal, elektronik, elastik ve fonon özelliklerinin ilk prensip çalışması

2017; Sakarya University; Linguagem: Inglês

10.16984/saufenbilder.324124

2147-835X

A. Candan,

Hydrogen Storage and Materials

Heusler type alloys are ferromagnetic and are the ideal material for spin-electronic and magneto-electronic applications due to their interesting magnetic properties. The structural, electronic, elastic and phonon properties of the Ru 2 FeGa Heusler alloy in L21 crystal structure have been analyzed handling density functional theory (DFT) in the Generalized Gradient Approximation (GGA) method. The calculated lattice constant and magnetic moment of Ru 2 FeGa alloy is in good agreement with theoretical result. The analysis of the band structure reveal that Ru 2 FeGa is metallic. Furthermore we also calculated the Bulk modulu ( B ), Shear modulu ( G ), B / G ratio, Young modulu ( E ) and unique-crystal elastic constants (C ij ) for this alloy. Phonon-dispersion curve has been obtained using the first principle linear-response touch of the density-functional perturbation theory.