First-principles study of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Co</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mtext>FeSi</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:mn>001</mml:mn></mml:mrow><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>surface and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>Co</mml:mtext></mml:mrow><mml:mn>2</mml:

Khosravizadeh, Sh.; Hashemifar, S. Javad; Akbarzadeh, Hadi

doi:10.1103/physrevb.79.235203

Cited by 91 publications

(24 citation statements)

References 40 publications

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“…These values were chosen such that the force on a displaced atom in an ordered L21 CFMS (x=0.5) cell was correct to better than 1%, and the total energy was converged to within 1 meV/atom. Whereas common semi-local approximations for exchange and correlation such as PBE 18) ≤1.0 by introducing an appropriate Hubbard U term into the electronic Hamiltonian 13,19,20) , which widens the minority spin band-gap in CFS by 0.9 eV. It should be noted that DFT + U is still an approximation, hence the calculated band gaps could still have some discrepancy compared to real band gaps; however, the band gap trends are widely considered to be accurate.…”

Section: Methodsmentioning

confidence: 99%

B2 Atomic Disorder in Co2FeXMn1-XSi Heusler Alloys

et al. 2014

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Co-based full Heusler alloys have attracted significant attention due to their high spin polarisation and successful integration as electrodes in magnetic tunnelling junctions and current-perpendicular-to-plane spin valves (CPP-SV). Further improvement of the CFMS based CPP-SVs requires a fundamental understanding of the effects of atomic disorder within the Heusler alloys. In this work we present a theoretical study of disorder in CFMS alloys using ab initio simulations, guided by images from Z-contrast scanning-TEM of sample films. The simulations are based on density functional theory plus a Hubbard U term, allowing the investigation of the effects of atomic disorder on the spin-polarisation at the Fermi level, and computation of the disorder formation energy. It is found that in order to retain the high spin-polarisation at the Fermi level the integrity of the Co-sublattice should be preserved, but that the effect of mixing between the Fe/Mn and Si sublattices (B2 phase) varies dramatically depending on the precise nature of the disorder and the chemical composition of the CFMS. Calculations of the spin-polarisation at the Fermi energy show that Co2Fe0.5Mn0.5Si is especially robust with respect to such intermixing, an observation which may explain the good performance of films in this composition range.

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Section: Methodsmentioning

confidence: 99%

B2 Atomic Disorder in Co2FeXMn1-XSi Heusler Alloys

et al. 2014

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“…First-principles calculations play an important role in determining the property of bulk HMFs, as well as that of surface [9][10][11][12][13]. The latest work of Wang et al [14] obtained a large TMR up to 330% at RT (700% at 10 K) in a Co 2 FeAl/MgO/CoFe MTJ, indicating the Co 2 FeAl material to be a desirable HMF needing further theoretical study.…”

Section: Introductionmentioning

confidence: 95%

Surface effects on the magnetic properties of Co2FeAl(001): An ab initio study

Zhang

Wang

et al. 2010

Journal of Magnetism and Magnetic Materials

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“…For example, it is found that the half-metallicity is preserved in the (001) surface of MgN [17] and in (001) and (111) surfaces of BaC [18]. However, all of the different surfaces of Co 2 FiSi do not preserve the bulk half-metallicity [19]. Therefore, in this article, we consider the (001), (110), K-terminated (111), and Mterminated (111) surfaces of rs-KM (M = Se and Te).…”

Section: Introductionmentioning

confidence: 98%

Electronic and Magnetic Properties of the Bulk and Surfaces of Rock salt KM (M = Se and Te): A Density Functional Theory Study

Rostami

Moradi

2015

J Supercond Nov Magn

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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 μ 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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First-principles study of theCo2FeSi(001)surface andCo2

Cited by 91 publications

References 40 publications

B2 Atomic Disorder in Co2FeXMn1-XSi Heusler Alloys

B2 Atomic Disorder in Co2FeXMn1-XSi Heusler Alloys

Surface effects on the magnetic properties of Co2FeAl(001): An ab initio study

Electronic and Magnetic Properties of the Bulk and Surfaces of Rock salt KM (M = Se and Te): A Density Functional Theory Study

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