The College of Education for Pure Sciences at the University of Basra discussed a doctoral thesis for student Hassan Ibrahim Askar entitled (Theoretical study of the structural, electronic and magnetic properties of the surface and boundary of perfect Heussler alloys)

It is known that Heussler alloys exhibit very unique electronic properties, such as semi-metallic property and have a very high Curie temperature. These properties are very required in the development of spin electronics devices because semi-metallic materials have perfect spin polarization (100%) at the Fermi level. In this thesis, the structural, electronic and magnetic properties of the volume, surface and boundary of a number of perfect Heussler compounds are studied.

Sc2CrZ (Z: Si, Ge) and Zr2VZ (Z: In, Ga) by using first principles full-potential enhanced planar wave method based on density functional theory (DFT).

The aim of the study is to discover new Heussler alloys that achieve the semi-metallic property that have high spin polarization because of their wide applications in spinning electronics devices. As well as the study of factors affecting the property of semi-metal.

The thesis concluded that the four studied compounds achieved the property of half-metal with an energy gap at the upper spinning channel.

And the four studied compounds have a magnetic moment of (2µB) according to the Slater-Paulinck rule.

The semi-metallic property was preserved at the (111) and (001) surfaces of the two compounds Sc2CrZ (Z: Si, Ge).