Premium
First‐principles study on the half‐metallic ferromagnetism of zinc‐blende structural ScX (X = C, Si, Ge, and Sn)
Author(s) -
Xing Yue,
Liu Yong,
Li ShiNa,
Zhao YongHong,
Xie WenHui
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945587
Subject(s) - ferromagnetism , density functional theory , magnetic moment , antiferromagnetism , condensed matter physics , formula unit , lattice constant , transition metal , materials science , chemistry , crystallography , computational chemistry , crystal structure , physics , diffraction , optics , biochemistry , catalysis
Using the full potential augmented plane wave plus local orbitals method within the density‐functional theory, we report systematical density‐functional calculations of four binary transition‐metal compounds ScX (X = C, Si, Ge, and Sn) in the hypothetical cubic zinc blende (ZB) structure. Half‐metallic (HM) ferromagnetism is observed in these binary compounds with cell volume optimization. They have a total magnetic moment of 1.000 µ B per formula unit, which is one of the important properties of HM ferromagnets. The ferromagnetic (FM) state is stable for ZB ScC, ScSi, ScGe and ScSn against the non‐magnetic (NM) and antiferromagnetic (AFM) state. Calculations show that half metallicity can be kept for a wide range of lattice constants in these binary compounds. The absolute values of cohesive energies of these ZB compounds are larger than that of ZB CrSb, which has been fabricated experimentally. These compounds are compatible with the traditional semiconductors, and could be useful in spin‐electronics and other applications.