Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study

摘要

Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic properties, and half-metallicity of new predicted Ti-2-based full Heusler alloys Ti(2)RhZ (Z = Al, Ga, In). The CuHg2Ti-type structure is observed to be more favorable than the AlCu2Mn-type structure for these alloys. They are half-metallic ferrimagnets with total magnetic moment of 2.00 mu (B) per formula unit and follow the Slater-Pauling rule. Also, results show that these Ti(2)RhZ (Z = Al, Ga, In) alloys have an indirect band gap with values of 0.577, 0.696, and 0.616 eV, respectively, in the minority spin channel. Two types of structural changes are used to test the sensitivity of half-metallicity. Moreover, the whole alloys investigated in the current work have a negative formation energy, which means they are thermodynamically stable.