Search

Copyright of Journal of Basrah Researches (Sciences) is the property of Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

In this paper, the electronic and magnetic properties of the Zr2VGa (111), (001), and (110) surfaces are studied via the first-principles calculations based on the density-functional theory. The calculations indicate that the Zr2VGa full-Heusler alloy displays a half-metallic behavior with a total spin magnetic moment of 2.0 μB at the equilibrium lattice parameter of 6.657 Ǻ. The energy band gap is 0.28 eV at the Fermi level. A weak relaxation at the terminations of the (111) and (001) surfaces is obtained which means that the terminations are stable. However, the stronger relaxations are at the terminations of the (110) surface. Examining the electronic density of states, the half-metallicity is determined which was verified in the bulk Zr2VGa and it is destroyed at the (111), (001) and (110) surfaces. Furthermore, it is discovered that the atomic spin magnetic moments at the Zr(2)Ga-terminated (001) surface is decreased compared to those of the bulk Zr2VGa, while the magnetic moments are increased at the Zr(1) and V-terminated (111) surfaces. [ABSTRACT FROM AUTHOR]

Copyright of Journal of Basrah Researches (Sciences) is the property of Republic of Iraq Ministry of Higher Education & Scientific Research (MOHESR) and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)

Highlights: [•] The bulk Mn2CoSn Heusler alloy is found to be a half-metallic ferrimagnet. [•] The half-metallicity confirmed in the bulk Mn2CoSn is destroyed at the (001) surfaces. [•] The spin state of Mn(1) atom is turned from low-spin state to high-spin state. [•] The full-Heusler alloy displays a Slater-Pauling demeanor. [Copyright &y& Elsevier]