Experimental and Theoretical NANOTECHNOLOGY

About the Journal :

Experimental and Theoretical NANOTECHNOLOGY (ETN) abbreviated as Exp. Theo. NANOTECHNOLOGY is a multidisciplinary peer-reviewed and open access journal. It includes specialized research papers, short communications, reviews and selected conference papers in special issues on the characterization, synthesis, processing, structure and properties of different principles and applications of nanotechnology with focus on advantageous achievements and applications for the specialists in engineering, chemistry, physics, materials science and medicine. ETN covers and publishes all aspects of fundamental and applied researches of experimental and theoretical nanoscale technology dealing with materials synthesis, processing, nanofabrication, nanoprobes, spectroscopy, properties, biological systems, nanostructures, nanoelectronics, nano-optics, nano-mechanics, nanodevices, nanobiotechnology, nanomedicine, nanotoxicology within the scope of the journal. ETN aims to acquire the recent and outstanding researches for the benefit of the human being.


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). The absence of the transition-metal atoms makes these compounds important model systems for the study of origin and properties of half-metallic ferromagnetism of sp electron systems. It is shown that for all the compounds the ferromagnetic state is favorable than the non-magnetic state. 'It is also found that these compounds i.e.  KBaGa and RbBaGa   exhibit half metallic ferromagnetic properties with an integer magnetic moment of 2 μB per formula unit at their equilibrium lattice constants. The magnetic moment mainly originates from the spin polarization of p-like states of anion and partial involvement of cation d-like states (Ba). The individual elastic constants, shear modulus, Young's moduli, ratio B/G and the Poisson's ratio were also calculated. The compounds are ductile based on the ratio B/G, they may inherently be the least brittle materials.