arXiv subjects

I. Galanakis

Publications and source records attributed to I. Galanakis.

62 records · Page 4Linked to original sources

arXiv2002

Magneto-Optical Kerr Effect of Iron Thin Films on Paramagnetic Substrates

First principles calculations of the magnetic properties and the magneto-optical Kerr effect (MOKE) of iron thin films epitaxially grown on the [001] surface of paramagnetic metals: copper, silver, gold, palladium, and platinum are presented. The role of hybridization with the substrate is investigated and it is shown how the relaxation effects influence the complex Kerr angle. The results are obtained by means of the relativistic full-potential linear muffin-tin method, and the film is modeled using a slab geometry within a supercell technique.

cond-mat↗

arXiv2002

Origin and Properties of the Gap in the Half-Ferromagnetic Heusler Alloys

We study the origin of the gap and the role of chemical composition in the half-ferromagnetic Heusler alloys using the full-potential screened KKR method. In the paramagnetic phase the C1_b compounds, like NiMnSb, present a gap. Systems with 18 valence electrons, Z_t, per unit cell, like CoTiSb, are semiconductors, but when Z_t > 18 antibonding states are also populated, thus the paramagnetic phase becomes unstable and the half-ferromagnetic one is stabilized. The minority occupied bands accommodate a total of nine electrons and the total magnetic moment per unit cell in mu_B is just the difference between Z_t and $2 \times 9$. While the substitution of the transition metal atoms may preserve the half-ferromagnetic character, substituting the $sp$ atom results in a practically rigid shift of the bands and the loss of half-metallicity. Finally we show that expanding or contracting the lattice parameter by 2% preserves the minority-spin gap.

cond-mat↗

arXiv2002

Slater-Pauling Behavior of the Half-Ferromagnetic Full-Heusler Alloys

Using the full-potential screened Korringa-Kohn-Rostoker method we study the full-Heusler alloys based on Co, Fe, Rh and Ru. We show that many of these compounds show a half-metallic behavior, however in contrast to the half-Heusler alloys the energy gap in the minority band is extremely small. These full-Heusler compounds show a Slater-Pauling behavior and the total spin-magnetic moment per unit cell (M_t) scales with the total number of valence electrons (Z_t) following the rule: M_t=Z_t-24. We explain why the spin-down band contains exactly 12 electrons using arguments based on the group theory and show that this rule holds also for compounds with less than 24 valence electrons. Finally we discuss the deviations from this rule and the differences compared to the half-Heusler alloys.

cond-mat↗

arXiv2002

Surface Half-Metallicity of CrAs in the Zinc-Blende Structure

The development of new techniques such as the molecular beam epitaxy have enabled the growth of thin films of materials presenting novel properties. Recently it was made possible to grow a CrAs thin-film in the zinc-blende structure. In this contribution, the full-potential screened KKR method is used to study the electronic and magnetic properties of bulk CrAs in this novel phase as well as the Cr and As terminated (001) surfaces. Bulk CrAs is found to be half-ferromagnetic for all three GaAs, AlAs and InAs experimental lattice constants with a total spin magnetic moment of 3 $μ_B$. The Cr-terminated surface retains the half-ferromagnetic character of the bulk, while in the case of the As-termination the surface states destroy the gap in the minority-spin band.

cond-mat↗

arXiv2002

Surface Properties of the Half- and Full-Heusler Alloys

Using a full-potential \textit{ab-initio} technique I study the electronic and magnetic properties of the (001) surfaces of the half-Heusler alloys, NiMnSb, CoMnSb and PtMnSb and of the full-Heusler alloys Co$_2$MnGe, Co$_2$MnSi and Co$_2$CrAl. The MnSb terminated surfaces of the half-Heusler compounds present properties similar to the bulk compounds and, although the half-metallicity is lost, an important spin-polarisation at the Fermi level. In contrast to this the Ni terminated surface shows an almost zero net spin-polarisation. While the bulk Co$_2$MnGe and Co$_2$MnSi are almost half-ferromagnetic, their surfaces lose the half-metallic character and the net spin-polarisation at the Fermi level is close to zero. Contrary to these compounds the CrAl terminated (001) surface of Co$_2$CrAl shows a spin polarisation of about 84%.

cond-mat↗

arXiv2001

Applicability of the Broken-Bond Rule to the Surface Energy of the fcc Metals

We apply the Green's function based full-potential screened Korringa-Kohn-Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fcc transition and $sp$ metals. The orientation dependence of the transition metal surface energies can be well described taking into account only the broken bonds between first neighbors, quite analogous to the behavior we recently found for the noble metals [see cond-mat/0105207]. The (111) and (100) surfaces of the $sp$ metals show a jellium like behavior but for the more open surfaces we find again the noble metals behavior but with larger deviation from the broken-bond rule compared to the transition metals. Finally we show that the use of the full potential is crucial to obtain accurate surface energy anisotropy ratios for the vicinal surfaces.

cond-mat↗

arXiv2001

Broken-Bond Rule for the Surface Energies of Noble Metals

Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is broken, the rearrangement of the electronic charge for these metals does not lead to a change of the remaining bonds. Thus the energy needed to break a bond is independent of the surface orientation. This novel finding can lead to the development of simple models to describe the energetics of a surface like step and kink formation, crystal growth, alloy formation, equilibrium shape of mesoscopic crystallites and surface faceting.

cond-mat↗

arXiv2000

Spin quantization axis dependent magnetic properties and x-ray magnetic circular dichroism of FePt and CoPt

We have performed a theoretical study of the magnetic circular dichroism in the x-ray absorption spectra (XMCD) of the equiatomic CoPt and FePt ordered alloys as a function of the spin quantization axis. We found that the magnetization axis is along the [001] direction and the magneto-crystalline anisotropy energy (MCA) for the FePt compound is twice as large as that of the CoPt compound in agreement with experiment. The band structure and the total density of states confirm that all electronic states contribute to the MCA, and not just the states at the vicinity of the Fermi level. The orbital magnetic moments decrease with respect to the angle between the [001] axis and the spin quantization axis, and are much larger for the CoPt compound. We show that the orbital moment anisotropy is reflected in the XMCD signal.

cond-mat.mtrl-sci↗