Size effects in the magneto-optical response of Co nanoparticles

A study of the magneto-optical (MO) spectral response of Co nanoparticles embedded in MgO as a function of their size and concentration in the spectral range from 1.4 to 4.3 eV is presented. The nanoparticle layers were obtained by sputtering at different deposition temperatures. Transmission electron microscopy measurements show that the nanoparticles have a complex structure which consists of a crystalline core having a hexagonal close-packed structure and an amorphous crust. Using an effective-medium approximation we have obtained the MO constants of the Co nanoparticles. These MO constants are different from those of continuous Co layers and depend on the size of the crystalline core. We associate these changes with the size effect of the intraband contribution to the MO constants, related to a reduction of the relaxation time of the electrons into the nanoparticles.

Vibrational behaviour of bcc Cu-based shape memory alloys close to the martensitic transition

Experimental data from ultrasonic and inelastic neutron scattering measurements are analyzed for different families of Cu-based shape-memory alloys. It is shown that the transition occurs at a value, independent of composition and alloy family, of the ratio between the elastic constants associated with the two shears necessary to accomplish the lattice distortion from the bcc to the close-packed structure. The zone boundary frequency of the TA2[110] branch evaluated at the transition point (TM), weakly depends, for each family, on composition. A linear relationship between this frequency and the inverse of the elastic constant C', both quantities evaluated at TM, has been found, in agreement with the prediction of a Landau model proposed for martensitic transformations.

On the stability of the bcc phase in Cu-Al-Mn shape memory alloys

Measurements of the entropy change at the martensitic transition of two composition-related sets of Cu-Al-Mn shape-memory alloys are reported. It is found that most of the entropy change has a vibrational origin, and depends only on the particular close-packed structure of the low-temperature phase. Using data from the literature for other Cu-based alloys, this result is shown to be general. In addition, it is shown that the martensitic structure changes from 18R to 2H when the ratio of conduction electrons per atom reaches the same value as the eutectoid point in the equilibrium phase diagram. This finding indicates that the structure of the metastable low-temperature phase is reminiscent of the equilibrium structure.

Comment on "Reappraisal of experimental values of third-order elastic constants of some cubic semiconductors and metals"

In a recent paper A. S. Johal and D. J. Dunstan [Phys. Rev. B 73, 024106 (2006)] have applied multivariate linear regression analysis to the published data of the change in ultrasonic velocity with applied stress. The aim is to obtain the best estimates for the third-order elastic constants in cubic materials. From such an analysis they conclude that uniaxial stress data on metals turns out to be nearly useless by itself. The purpose of this comment is to point out that by a proper analysis of uniaxial stress data it is possible to obtain reliable values of third-order elastic constants in cubic metals and alloys. Cu-based shape memory alloys are used as an illustrative example.

Performance of correlation functionals in ab initio chemisorption cluster-model calculations: Alkali metals on Si(111)

The performance of different correlation functionals has been tested for alkali metals, Li to Cs, interacting with cluster models simulating different active sites of the Si(111) surface. In all cases, the ab initio Hartree-Fock density has been obtained and used as a starting point. The electronic correlation energy is then introduced as an a posteriori correction to the Hartree-Fock energy using different correlation functionals. By making use of the ionic nature of the interaction and of different dissociation limits we have been able to prove that all functionals tested introduce the right correlation energy, although to a different extent. Hence, correlation functionals appear as an effective and easy way to introduce electronic correlation in the ab initio Hartree-Fock description of the chemisorption bond in complex systems where conventional configuration interaction techniques cannot be used. However, the calculated energies may differ by some tens of eV. Therefore, these methods can be employed to get a qualitative idea of how important correlation effects are, but they have some limitations if accurate binding energies are to be obtained.

Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100)

Slab and cluster model spin-polarized calculations have been carried out to study various properties of isolated first-row transition metal atoms adsorbed on the anionic sites of the regular MgO(100) surface. The calculated adsorption energies follow the trend of the metal cohesive energies, indicating that the changes in the metal-support and metal-metal interactions along the series are dominated by atomic properties. In all cases, except for Ni at the generalized gradient approximation level, the number of unpaired electron is maintained as in the isolated metal atom. The energy required to change the atomic state from high to low spin has been computed using the PW91 and B3LYP density-functional-theory-based methods. PW91 fails to predict the proper ground state of V and Ni, but the results for the isolated and adsorbed atom are consistent within the method. B3LYP properly predicts the ground state of all first-row transition atom the high- to low-spin transition considered is comparable to experiment. In all cases, the interaction with the surface results in a reduced high- to low-spin transition energy.