Research Information System
Türk Fizik Derneği 40, Muğla, Turkey, 2 - 06 September 2024, pp.427, (Summary Text)
Half metallic properties of PtZrNdAl quaternary heusler alloys electronic and
magnetic properties researched with Density Funcional Theory (DFT) due the
importance of spintronic devices and applications. PtZrNdAl heusler alloy have a f-
43m zinc blende structure and investigated in 216 space group. Wyckoff positions
of alloy (0/0/0) (0,25/0,25/0,25) (0,5/0,5/0,5) and (0,75/0,75/0,75) used in
optimization energy(Ry)-volume(a.u3) process. Lattice constant and total
magnetization obtained with optimized calculations. Structure have a 6.8392 lattice
parameter and Alloy shows a 5.000 total magnetization and most contribute of
this value originated to Nd atoms have a biggest percentage of total magnetization
with %70,8 (3,544 out of 5,000) value. Birch–Murnaghan equation of state is used
while investigated equilibrium volume, bulk modulii, bulk modulii derivative. V0
(equilibrium volume) B (Bulk modulus) Bp (Bulk modulus derivative) parameters
calculated 539.6906 (a.u3) 101.9914(GPa) and 5.5280 obtained respectively.
Bandstructure energy gaps, spin polarization and density of states have been
calculated with optimized parameters. Majority state shows metallic behaviour and
conduction-valance band lines intervene eachother. Minority state shows a bandgap
and this shows a alloy have a Half-metallic behaviour. Conduction band minimum
and Valance band maximum values -0,01726 eV and -0,47937 eV respectively.
Band gap is observed 0,46211 eV. Spin polarization ratio obtained with percentage
of %100 at fermi level .