First-principles study on the structural, electronic, and magnetic properties in (001) and (110) surfaces of quaternary Heusler alloy TiZrCoAl

Stable half-metallicity in the (001)-oriented thin films of Co-doped full-Heusler alloys Ti2Fe1−x Co x Sn (x=0.00, 0.25, 0.50, 0.75 or 1.00)

“…Some thin films of the Heusler alloys have been found to still maintain the HM character, but the others lose the HM character. In our previous papers, the nearly HM character was found in natural TiCo or ZrAl terminated (001) as well as natural TiZrCoAl terminated (110) oriented thin films of quaternary Heusler alloy TiZr-CoAl [1], while the HM character was destroyed in various terminated (001)-oriented thin films of full-Heusler alloys X 2 CoIn (X = Ti, Zr) [2]. Paudel et al [3] studied the (100) and (001)-oriented thin films of the quaternary Heusler alloy CoFeHfGe and found that the half-metallicity is destroyed in all thin films due to the surface states and the HfGe terminated (100)-oriented thin film has the highest SP of 90.72%.…”

“…Our results show that the (001)oriented thin film with TiFe termination is still unstable, while that with TiSn termination retains stable HM character at x = 0.50 Co-doping concentration. The results about the other low-index oriented thin films of the alloys Ti 2 Fe 1−x Co x Sn (x = 0.00, 0.25, 0.50, 0.75 or 1.00), such as (100)-oriented thin films [3,12,16], (110)-oriented thin films [1,5,20] and (111)oriented thin films [5,6,11,12] will be given out in the next paper. This paper is organized as follows: section 2 is comprised of computational details and structural properties.…”

Adsorption of CO over the Heusler alloy CrCoIrGa(001) surface: first-principles insights

“…18–29 In particular, the experimental realization of Heuslers thin films makes them more attractive for practical applications. 30 The structure, electronic and magnetic properties of NbFeCrAl(001) and NbFeVGa(001), 31 CoNbMnSi(001), 32 TiZrCoAl(001) and TiZrCoAl(110), 33 CoMnZnSi(111) 34 have been reported in the literature. So far, the Heusler surfaces are mainly investigated for spin properties, and their capability for sensing toxic gas molecules has been ignored, except the very few reports.…”