Research Information System
Türk Fizik Derneği, Muğla, Turkey, 2 - 06 September 2024, pp.424, (Summary Text)
Ru2PtAl full heusler alloys electronic and magnetic properties investigated and researched
with density functional theory [1]. Full heusler family widely used for spintronic
applications since last century [2]. Ru2PtAl hesusler alloy have a f-43m zinc blende
structure and investigated in 216 space group. The Exchange-correlation potential
performedin this works with GGA-PBE potential. Wyckoff positions of alloy selected
(0/0/0) (0,25/0,25/0,25) (0,5/0,5/0,5) and (0,75/0,75/0,75) for atoms. Optimization of
alloys ferromagnetic (Fm) and Nonmagnetic (Nm) states investigated and both Fm and
Nm situation and Fm state is more optimized compered to Nm state. Lattice constant, Fm
and Nm states energy values,curie temperature, bulk modulii, equilibrium volume, total
magnetization, energy gaps, spin polarization and density of states have been calculated.
Birch–Murnaghan equation of state is used while getting this parameters. Structure have
a 6.1603 Å lattice parameter. Fm And Nm states energies values obtained (𝐸0) -
55506,513649 Ry and -444052,095378 Ry respectively. Curie temperature of alloy
calculated 185,78 K, Equilibrium volume (V0), Bulk modulus (B), Derivative of Bulk
modulus (Bp) parameters calculated 394,3997 (a.u3), 220,4020 (GPa) and 5,6233
respectively. Majority state shows metallic behaviour and conduction-valance band lines
intervene eachother. Minority state shows a bandgap and this shows a Half-metallic
behaviour. Conduction band minimum and Valance band maximum values of minority
spin state -0,54392 eV and 0,58117 eV respectively and band gap of minorty state is
0,03725 eV. Spin polarization ratio %100. Alloy shows a 1.000 𝜇𝐵 total magnetization
and most contribute of this value originated to Ru1 atoms have a biggest percentage of
total magnetization with %51,5 value. The total magnetization unfollow the slatter
pauling rule. This alloy can be useful for spintronic applications [3,4].