Eur. Phys. J. B 83, 319-323 (2011)
https://doi.org/10.1140/epjb/e2011-20592-0

Regular Article

Electronic structure and half-metallic property of Si₃CaC₄

¹ School of Science, Hubei University of Automotive Technology, 442002 Shiyan, P.R. China
² School of Physics, Huazhong University of Science and Technology, 430074 Wuhan, P.R. China
³ International Center of Materials Physics, The Chinese Academy of Science, 110015 Shenyang, P.R. China

^a e-mail: smilehhm@163.com

Received: 20 July 2011
Published online: 10 October 2011

Abstract

The electronic structures and magnetic properties of Si₃CaC₄ in zinc-blende phase has been studied by employing the first-principles method based on density functional theory (DFT). The calculations predict stable ferromagnetic ground state in Si₃CaC₄, resulting from calcium substitution for silicon. The calculated total magnetic moment is 2.00 μ_B per supercell, which mainly arises from the Ca and neighboring C atoms. Band structures and density of states studies show half-metallic (HM) ferromagnetic property for Si₃CaC₄. The ferromagnetic coupling is generally observed between the Ca and C atoms. The ferromagnetism of Si₃CaC₄ can be explained by the hole-mediated double exchange mechanism. The sensitivity of half-metallicity of Si₃CaC₄ as a function of lattice constant is also discussed, and the half-metallicity can be kept in a wider lattice constant range.