Abstract
AbstractWe investigated the electronic structures, magnetism, and half‐metallicity at the (001) surfaces of full‐Heusler alloys, Co2MSi (M = Ti, Cr), by using the all‐electron full‐potential linearized augmented plane wave method within the generalized gradient approximation. Both the Co‐terminated (Co‐term) and the MSi‐terminated (MSi‐term) surfaces were considered. From the calculated atom‐resolved density of states, we found that the half‐metallicity was destroyed at the Co‐term surfaces for both alloys. The electronic structures at the MSi‐term surfaces of the two alloys showed much different behavior. The half‐metallicity was retained at the TiSi‐term for Co2TiSi(001) but the minority spin gap was much reduced due to surface states located just below the Fermi level. On the other hand the half‐metallicity was destroyed at the CrSi‐term of Co2CrSi(001) due to the surface states located at the Fermi level. The calculated magnetic moment of the surface Co atom of the Co‐term for Co2CrSi(001) was increased slightly to 1.05μB with respect to that of the deep inner layers (∼1.00μB), while that for Co2TiSi(001) was decreased to 0.88μB. Large enhancement of the magnetic moment was found for the surface Ti atoms at TiSi‐term of Co2TiSi(001) and Cr atoms at CrSi‐term of Co2CrSi(001) with values of 0.07μB and 2.91(B, respectively. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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