M. P. J. Punkkinen

Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys

The elastic properties of ferromagnetic Fe1−x−yMnyAlx (0 ≤ x ≤ 0.5, y = 0, 0.1, and 0.2) random solid solutions in the body-centered cubic (bcc) crystallographic phase have been investigated using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential approximation. Comparison with the experimental data demonstrates that the employed theoretical approach accurately captures the observed composition dependence of the lattice parameter. The predicted elastic parameters follow complex composition dependence. The C11, C12, and C′ = (C11 − C12)/2 single-crystal elastic constants, the bulk (B), shear (G), and Youngs (E) moduli, and the Cauchy pressure (C12 − C44) mainly decrease with increasing Al content, whereas the Zener anisotropy ratio (C44/C′) strongly increases with x. C44 exhibits a non-linear x dependence. The Poisson (v) and Pugh (B/G) ratios first decrease with x but show non-monotonous behavior in high-Al alloys. In terms of the Pugh criterion, these trends sugges...

Oxidation of the GaAs semiconductor at the Al2O3/GaAs junction

Atomic-scale understanding and processing of the oxidation of III-V compound-semiconductor surfaces are essential for developing materials for various devices (e.g., transistors, solar cells, and light emitting diodes). The oxidation-induced defect-rich phases at the interfaces of oxide/III-V junctions significantly affect the electrical performance of devices. In this study, a method to control the GaAs oxidation and interfacial defect density at the prototypical Al2O3/GaAs junction grown via atomic layer deposition (ALD) is demonstrated. Namely, pre-oxidation of GaAs(100) with an In-induced c(8 × 2) surface reconstruction, leading to a crystalline c(4 × 2)-O interface oxide before ALD of Al2O3, decreases band-gap defect density at the Al2O3/GaAs interface. Concomitantly, X-ray photoelectron spectroscopy (XPS) from these Al2O3/GaAs interfaces shows that the high oxidation state of Ga (Ga2O3 type) decreases, and the corresponding In2O3 type phase forms when employing the c(4 × 2)-O interface layer. Detailed synchrotron-radiation XPS of the counterpart c(4 × 2)-O oxide of InAs(100) has been utilized to elucidate the atomic structure of the useful c(4 × 2)-O interface layer and its oxidation process. The spectral analysis reveals that three different oxygen sites, five oxidation-induced group-III atomic sites with core-level shifts between -0.2 eV and +1.0 eV, and hardly any oxygen-induced changes at the As sites form during the oxidation. These results, discussed within the current atomic model of the c(4 × 2)-O interface, provide insight into the atomic structures of oxide/III-V interfaces and a way to control the semiconductor oxidation.

Oxidized crystalline (3 x 1)-O surface phases of InAs and InSb studied by high-resolution photoelectron spectroscopy

The pre-oxidized crystalline (3×1)-O structure of InAs(100) has been recently found to significantly improve insulator/InAs junctions for devices, but the atomic structure and formation of this useful oxide layer are not well understood. We report high-resolution photoelectron spectroscopy analysis of (3×1)-O on InAs(100) and InSb(100). The findings reveal that the atomic structure of (3×1)-O consists of In atoms with unexpected negative (between −0.64 and −0.47 eV) and only moderate positive (In2O type) core-level shifts; highly oxidized group-V sites; and four different oxygen sites. These fingerprint shifts are compared to those of previously studied oxides of III-V to elucidate oxidation processes.

Oxidation of GaSb(100) and its control studied by scanning tunneling microscopy and spectroscopy

Atomic-scale knowledge and control of oxidation of GaSb(100), which is a potential interface for energy-efficient transistors, are still incomplete, largely due to an amorphous structure of GaSb(100) oxides. We elucidate these issues with scanning-tunneling microscopy and spectroscopy. The unveiled oxidation-induced building blocks cause defect states above Fermi level around the conduction-band edge. By interconnecting the results to previous photoemission findings, we suggest that the oxidation starts with substituting second-layer Sb sites by oxygen. Adding small amount of indium on GaSb(100), resulting in a (4 × 2)-In reconstruction, before oxidation produces a previously unreported, crystalline oxidized layer of (1 × 3)-O free of gap states.

Segregation, precipitation, and α-α′ Phase separation in Fe-Cr alloys

Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.Iron-chromium alloys, the base components of various stainless steel grades, have numerous technologically and scientifically interesting properties. However, these features are not yet sufficientl ...

Order-disorder transition of Pd0.5Ag0.5 alloys

Abstract Ab initio total-energy calculations, based on the exact muffin-tin orbitals method, are used to determine the equilibrium chemical configuration of alloy as a function of disorder and temperature. The transition from a substitutionally disordered face-centred-cubic crystallographic phase to an ordered phase is monitored using the coherent potential approximation which allows us to continuously scan the order parameter and thermodynamics of the alloy. We find signs of a first-order phase transition from a substitutionally disordered state to a partially ordered state around 210 K temperature and the completely ordered state is predicted around 90 K.

Quantitative description of short-range order and its influence on the electronic structure in Ag-Pd alloys.

We investigate the effect of short-range order (SRO) on the electronic structure in alloys from the theoretical point of view using density of states (DOS) data. In particular, the interaction between the atoms at different lattice sites is affected by chemical disorder, which in turn is reflected in the fine structure of the DOS and, hence, in the outcome of spectroscopic measurements. We aim at quantifying the degree of potential SRO with a proper parameter. The theoretical modeling is done with the Korringa-Kohn-Rostoker Greens function method. Therein, the extended multi-sublattice non-local coherent potential approximation is used to include SRO. As a model system, we use the binary solid solution Ag c Pd1-c at three representative concentrations c  =  0.25, 0.5 and 0.75. The degree of SRO is varied from local ordering to local segregation through an intermediate completely uncorrelated state. We observe some pronounced features, which change over the whole energy range of the valence bands as a function of SRO in the alloy. These spectral variations should be traceable in modern photoemission experiments.