Journal
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM
Volume 29, Issue 1, Pages 215-226Publisher
SPRINGER
DOI: 10.1007/s10948-015-3245-9
Keywords
Half-metallic ferromagnets; Electronic structure; Magnetic properties; Surface properties; Density functional theory
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Electronic and magnetic properties of the bulk and different surfaces of KM (M = Se and Te) in rock salt structure (rs-KM) have been investigated. The results of our calculations show that these compounds are half-metallic ferromagnets with a magnetic moment of 1 mu (B). The origin of half-metallicity is also considered by plotting the partial densities of states (DOSs) and the spin-dependent band structures. The Curie temperatures of the samples are found to be 541 and 386 K for KSe and KTe, respectively. We also find that these compounds can preserve the half-metallicity up to high lattice compressions which means that they could be grown over several semiconductors. The results of the calculations show that the bulk half-metallicity is well preserved at all of the (001), (110), K-terminated (111), and M-terminated (111) surfaces. Using ab initio atomic thermodynamics, we calculate the surface energy as a function of chemical potential to find the most stable surface and we find that the K-terminated (111) surface is the most stable surface over the whole allowed range of the chemical potential.
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