• Title, Summary, Keyword: ferromagnetic half-metallicity

Search Result 3, Processing Time 0.197 seconds

The Half-metallic Properties of (001) and (110) Surfaces of CsSe from the First-principles

  • Bialek, Beata;Lee, Jae Il
    • Journal of Magnetics
    • /
    • v.21 no.1
    • /
    • pp.1-5
    • /
    • 2016
  • We investigated the half-metallicity and magnetism at the (001) and (110) surfaces of CsSe in cesium chloride and zinc-blende structures by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. From the calculated local density of states, we found that all the surfaces preserve the half-metallicity of the bulk structures. The surfaces with a greater polarity have stronger ferromagnetic properties when terminated with Se atoms; the non-polar surfaces do not change their electronic or magnetic properties considerably as compared with the bulk structures.

First-principle Study for AlxGa1-xP and Mn-doped AlGaP2 Electronic Properties

  • Kang, Byung-Sub;Song, Kie-Moon
    • Journal of Magnetics
    • /
    • v.20 no.4
    • /
    • pp.331-335
    • /
    • 2015
  • The ferromagnetic and electronic structure for the $Al_xGa_{1-x}P$ and Mn-doped $AlGaP_2$ was studied by using the self-consistent full-potential linear muffin-tin orbital method. The lattice parameters of un-doped $Al_xGa_{1-x}P$ (x = 0.25, 0.5, and 0.75) were optimized. The band-structure and the density of states of Mn-doped $AlGaP_2$ with or without the vacancy were investigated in detail. The P-3p states at the Fermi level dominate rather than the other states. Thus a strong interaction between the Mn-3d and P-3p states is formed. The ferromagnetic ordering of dopant Mn with high magnetic moment is induced due to the (Mn-3d)-(P-3p)-(Mn-3d) hybridization, which is attributed by the partially filled P-3p bands. The holes are mediated with keeping their 3d-characters, therefore the ferromagnetic state is stabilized by this double-exchange mechanism.

Half-metallicity at the Surfaces of Rocksalt and Zinc-blende Sodium Nitride (암염 및 Zinc-blende 구조를 가지는 NaN 표면의 반쪽금속성에 대한 제일원리 연구)

  • Kim, Dong-Chul;Bialek, Beata;Lee, Jae-Il
    • Journal of the Korean Magnetics Society
    • /
    • v.22 no.4
    • /
    • pp.117-120
    • /
    • 2012
  • Compounds such as NaN belong to an interesting class of materials in which a magnetic order may appear despite the lack of d electrons. The magnetic properties of these materials are ascribed to the partially filled p shells. Recently, on the basis of electronic structure calculations from first principles, it has been found that NaN is a ferromagnetic half-metal in rocksalt (RS) and zinc-blende (ZB) structures with half-metallic band gaps in majority electron channels. The former structure has appeared to be more stable. From the first-principles calculation, we found that the half-metallic properties of the bulk RS and ZB NaN are conserved at the RS(001) and ZB(110) surfaces. Due to the interactions between Na s and N p electrons, N atoms become positively polarized. In the RS NaN (001) the calculated values of the magnetic moments of the N atoms is about $0.73{\mu}_B$. The magnetic moment on the N atom in the top most layer of ZB(110) is slightly larger than that of the RS(001) surface, i.e., $0.75{\mu}_B$. The Na atoms in the both structure are hardly polarized.