Spin-fluctuation mechanism of anomalous temperature dependence of magnetocrystalline anisotropy in itinerant magnets

The origins of the anomalous temperature dependence of magnetocrystalline anisotropy in (Fe$_{1-x}$Co$_{x}$)$_{2}$B alloys are elucidated using first-principles calculations within the disordered local moment model. Excellent agreement with experimental data is obtained. The anomalies are associated with the changes in band occupations due to Stoner-like band shifts and with the selective suppression of spin-orbit "hot spots" by thermal spin fluctuations. Under certain conditions, the anisotropy can increase, rather than decrease, with decreasing magnetization due to these peculiar electronic mechanisms, which contrast starkly with those assumed in existing models.Comment: 9 pages, 10 figures (including supplemental material

Migration barriers for diffusion of As and P atoms in InP and InAs via vacancies and interstitial atoms

Processes of diffusion of As and P atoms in InP and InAs, and atomic and energy structure of group-V vacancies and interstitial P and As atoms in InP and InAs have been investigated using density functional theory. Formation energies of group-V vacancies in InP and InAs and P and As interstitial atoms in InP and InAs have been calculated with hybrid functional. The main types of migration jumps have been determined, and the energy favorable migration paths and migration barriers of As and P atoms diffusion in InP and InAs via vacancies and interstitial atoms have been calculated using climbing image nudged elastic band method. In the case of diffusion of As and P atoms in InP and InAs via interstitial atoms the diffusion process occurs via indirect interstitial mechanism. The migration energy barriers for the vacancy diffusion mechanism are 1.5-2.0 eV, the migration energy barriers for the interstitialcy mechanism are 0.3-0.6 eV. The interstitial atoms have higher formation energies compared to the formation energies of the vacancies, and total activation energies of the diffusion are comparable for the vacancy and interstitialcy mechanisms. The obtained results will be useful for modeling of the diffusion processes in semiconductor structures based on InP and InAs

Microscopic first-principles model of strain-induced interaction in concentrated size-mismatched alloys

The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and force constants is represented by real-space cluster expansions that can be constructed based on the calculated forces. The model is implemented for the fcc lattice and applied to Cu1−xAux and Fe1−xPtx alloys for concentrations x = 0.25, 0.5, and 0.75. The asymmetry between the 3d and 5d elements leads to large quadratic terms in the occupation-number expansion of the Kanzaki forces and thereby to strongly non-pairwise long-range interaction. The main advantage of the full configuration-dependent lattice deformation model is its ability to capture this singular many-body interaction. The roles of ordering striction and anharmonicity in Cu-Au and Fe-Pt alloys are assessed. Although the harmonic force constants defined with respect to the unrelaxed lattice are unsuitable for the calculation of the vibrational entropies, the phonon spectra for ordered and disordered alloys are found to be in good agreement with experimental data. The model is further adapted to concentration wave analysis and Monte Carlo simulations by means of an auxiliary multiparametric real-space cluster expansion, which is used to find the ordering temperatures. Good agreement with experiment is found for all systems except CuAu3 (due to the known failure of the generalized gradient approximation) and FePt3, where the discrepancy is likely due to the neglect of magnetic disorder

Study of sulfur isotopes by vibrational spectroscopy and quantum chemistry

The results show the dependence of the experimental and calculated frequencies in the IR- and Raman spectra from the molecular mass of the sulfur isotope. The effect of a sulfur isotope shifts on the change of thermodynamic parameters. The results obtained demonstrate that the quantum-chemical calculations are sensitive to the isotopic shifts in the vibrational spectra of sulfur isotopes and are able to assess changes in their thermodynamic properties

Early-Middle Frasnian (Late Devonian) carbon isotope Event in the Timan-Pechora Basin (Chernyshev Swell, Pymvashor River section, North Cis-Urals, Russia)

Details of the Early-Middle Frasnian boundary interval of the Pymvashor River section (Timan-Pechora Basin, Cis-Urals, in the far north of European Russia) are revealed by biostratigraphically constrained carbonate (δ13Ccarb) and organic carbon (δ13Corg) stable data. The studied interval corresponds to the lower part of the Domanik Formation, which consists of interbedded limestone and shale beds. Organic-rich black shale that lacks bioturbation and benthic organisms indicates an oxygen-depleted depositional environment. Detection of isorenieratene derivatives in organic matter indicates that anoxia was present in the photic zone during deposition. The Pymvashor River section contains δ13Ccarb and δ13Corg isotope records related to the Early-Middle Frasnian isotope Event. The similarity between the Cis-Uralian (this study) and the Chinese δ13Ccarb and δ13Corg oscillations, including the twostep pattern of the recorded major positive excursions, suggests a robust correlation of the Late Devonian Early- Middle Frasnian isotope Event and minor intra-event excursions. Magnitude of variations and values of δ13Corg and δ13Ccarb in the punctata Zone in the Pymvashor River section are minor than those observed in the North American, Polish, and Chinese successions. Such difference may reflect specific variation of the local environments

Quantum chemical study of the structure and properties of isotopically pure lead chalcogenides

In the present work the theoretical methods B3LYP/SDD, GGA and BP86/TZ2P were used for quantum-chemical calculations of lead chalcogenides. It is shown that these levels of theory are applicable for assessment of their geometric parameters, Raman and IR spectra and thermodynamic characteristics. It is shown that there are correlations between the experimental and calculated characteristics of lead sulphide, selenide and telluride. The influence of different isotopes of lead, sulphur, selenium and tellurium on the thermodynamic parameters and the Raman spectra for the lead chalcogenides is shown

Early-Middle Frasnian (Late Devonian) carbon isotope Event in the Timan-Pechora Basin (Chernyshev Swell, Pymvashor River section, North Cis-Urals, Russia)

Biostratigraphically constrained carbonate (δ13Ccarb) and organic carbon (δ13Corg) variations in the Early-Middle Frasnian boundary interval in the Pymvashor River section (Timan-Pechora Basin, Cis-Urals, in the far north of European Russia) were considered. The studied interval of section is represented by the lower part of the Domanik Formation (Fm.) comprising alternations of limestones and shales. The presence of organic-rich black shales and the absence of bioturbation and benthic organisms indicate an oxygen-depleted depositional environment. Detection of isorenieratene derivatives in organic matter indicates that anoxia was present in the photic zone during deposition. The Pymvashor River section demonstrates clear manifestation of the two-fold Mid-Frasnian isotope Event in both δ13Ccarb and δ13Corg isotope records. Similarity between the Cis-Uralian and Chinese δ13Ccarb oscillations, including the two-step pattern of major positive excursions, suggests high correlative potential for the Late Devonian 'punctata Event' and minor intra-event excursions. Positive trends in carbon isotope composition of organic matter in conodont elements in the transitans-punctata interval is distinguished in the Pymvashor section. This carbon isotope pattern is similar to that of bulk δ13Corg in the Appalachian Basin and may prove to be a useful stratigraphic marker

Local anisotropy and giant enhancement of local electromagnetic fields in fractal aggregates of metal nanoparticles

We have shown within the quasistatic approximation that the giant fluctuations of local electromagnetic field in random fractal aggregates of silver nanospheres are strongly correlated with a local anisotropy factor S which is defined in this paper. The latter is a purely geometrical parameter which characterizes the deviation of local environment of a given nanosphere in an aggregate from spherical symmetry. Therefore, it is possible to predict the sites with anomalously large local fields in an aggregate without explicitly solving the electromagnetic problem. We have also demonstrated that the average (over nanospheres) value of S does not depend noticeably on the fractal dimension D, except when D approaches the trivial limit D=3. In this case, as one can expect, the average local environment becomes spherically symmetrical and S approaches zero. This corresponds to the well-known fact that in trivial aggregates fluctuations of local electromagnetic fields are much weaker than in fractal aggregates. Thus, we find that, within the quasistatics, the large-scale geometry does not have a significant impact on local electromagnetic responses in nanoaggregates in a wide range of fractal dimensions. However, this prediction is expected to be not correct in aggregates which are sufficiently large for the intermediate- and radiation-zone interaction of individual nanospheres to become important.Comment: 9 pages 9 figures. No revisions from previous version; only figure layout is change