Academic Editor: Youssef EL FOUTAYENI
Received |
Accepted |
Published |
06 February 2020 |
21 February 2020 |
10 March 2020 |
Abstract: The structural, half-metallic and elastic properties of the hypothetical half-Heusler compounds XBaGa (X=Li, Na, K, and Rb) were investigated using first-principles calculations within the generalized gradient approximation (GGA) and GGA+mbj based on density function theory (DFT)[1, 2, 3]. The absence of the transition-metal atoms makes these compounds important model systems for the study the origin and properties of half-metallic ferromagnetism of sp electron systems[4]. It is shown that for all the compounds the ferromagnetic state is favorable than the non-magnetic state. It is also found that KBaGa and RbBaG compounds exhibit half metallic ferromagnetic[4]. The individual elastic constants, shear modulus, Young's moduli, ratio B/G and the Poisson's ratio were also calculated. The calculated value of the B/G ratio is about 1.834 to 1.967 indicating that the investigated compound can be classified as a ductile material. [5]
