Orientation and size effects on phonon thermal conductivity in silicon/germanium multilayer structures

We study the effect of morphology on the in- and cross-plane phonon thermal conductivity of the (001), (110), and (111) oriented Si/Ge multilayer films by means of non-equilibrium molecular dynamics at 300 K. The extended comparison of the estimated values for the multilayer films to one for the appropriate homogeneous Si and Ge films has been performed. The results revealed a significant advantage in reducing the thermal conductivity of the Si/Ge multilayer films compared to the referenced homogeneous Ge and Si films for the cross-plane transport regardless of the film orientation, and for the in-plane transport only for (001)/[¯ 110 ,] (110)/[001] directions with an increase in the number of periods, which indicated the prospects of such layered structures

Effect of morphology on the phonon thermal conductivity in Si/Ge superlattice nanowires

We used nonequilibrium molecular dynamics to investigate the role of morphology in the phonon thermal conductivity of 〈100〉, 〈110〉, 〈111〉 and 〈112〉-oriented Si/Ge superlattice nanowires at 300 K. Such nanowires with 〈112〉 growth direction were found to possess the lowest values of the thermal conductivity [1.6 W/(m·K) for a Si and Ge segment thickness of ∼3 nm] due to the lowest average group velocity and highly effective {113} facets and Si/Ge(112) interface for phonon-surface and phonon-interface scattering, respectively. Comparison with homogeneous and core/shell Si and Ge nanowires showed that the superlattice morphology is the most efficient to suppress the thermal conductivity

Theoretical analysis of electrochromism of Ni-deficient nickel oxide – from bulk to surfaces

The development of new electrochromic materials and devices, like smart windows, has an enormous impact on the energy efficiency of modern society. One of the crucial materials in this technology is nickel oxide. Ni-deficient NiO shows anodic electrochromism, whose mechanism is still under debate. We use DFT+U calculations to show that Ni vacancy generation results in the formation of hole polarons localized at the two oxygens next to the vacancy. In the case of NiO bulk, upon Li insertion or injection of an extra electron into Ni-deficient NiO, one hole gets filled, and the hole bipolaron is converted into a hole polaron well-localized at one O atom, resulting from the transition between oxidized (colored) to reduced (bleached) state. In the case of the Ni-deficient NiO(001) surface, the qualitatively same picture is obtained upon embedding Li, Na, and K into the Ni surface vacancy, reinforcing the conclusion that the electron injection, resulting in the filling of the hole states, is responsible for the modulation of the optical properties of NiO. Hence, our results suggest a new mechanism of Ni-deficient NiO electrochromism not related to the change of the Ni oxidation states, i.e., the Ni2+/Ni3+ transition, but based on the formation and annihilation of hole polarons in oxygen p-states

Mg(2)Si(x)Sn(1-x)heterostructures on Si(111) substrate for optoelectronics and thermoelectronics

Thin (50-90 m) non-doped and doped (by Al atoms) Mg2Sn0.6Si0.4 and Mg(2)Sn(0.4)Si(0.6)films with roughness of 1.9-3.7 nm have been grown by multiple deposition and single annealing at 150 degrees C of multilayers formed by repetition deposition of three-layers (Si-Sn-Mg) on Si(111) p-type wafers with 45 cm resistivity. Transmission electron microscopy has shown that the first forming layer is an epitaxial layer of hex-Mg2Sn(300) on Si(111) substrate with thickness not more than 5-7 nm. Epitaxial relationships: hex-Mg2Sn(300)parallel to Si(111), hex-Mg2Sn[001]parallel to Si[-112] and hex-Mg2Sn[030]parallel to Si[110] have been found for the epitaxial layer. But inclusions of cub-Mg2Si were also observed inside hex-Mg2Sn layer. It was found that the remaining part of the film thickness is in amorphous state and has a layered distribution of major elements: Mg, Sn and Mg without exact chemical composition. It was established by optical spectroscopy data that both type films are semiconductor with undispersed region lower 0.18 eV with n(o) = 3.59 +/- 0.01, but only two direct interband transitions with energies 0.75-0.76 eV and 1.2 eV have been determined. The last interband transition has been confirmed by photoreflectance data at room temperature. Fourier transmittance spectroscopy and Raman spectroscopy data have established the formation of stannide, silicide and ternary compositions

Correlation of the chemical composition, phase content, structural characteristics and magnetic properties of the Bi-substituted M-type hexaferrites

Bi-substituted M-type hexaferrites, BaFe12-xBixO19 (0.1 ≤ x ≤ 1.2), or Bi-BaM, were produced by the solid-state reactions. The correlation between the phase content, chemical composition, crystal structure features, and peculiarities of the magnetic properties of Bi-BaM was established using XRD (X-ray diffraction), SEM (scanning electron microscopy), and VSM (vibrational sample magnetometry). XRD phase analysis made it possible to establish the limit of substitution of Fe3+ ions by Bi3+ ions. It was shown that at a low substitution level (x ≤ 0.3), no impurity phases were detected, and the samples are characterized by a single-phase state with the space group (SG) P63/mmc. As the degree of substitution (x ≥ 0.6) increases, the formation of impurity phases was observed, which can be explained by the difficulties of ion diffusion in the process of solid-phase synthesis as well as the formation of defects in the magnetoplumbite structure due to the large ionic radius of Bi3+. As impurity phases in the studied compositions (x ≥ 0.6) the following were noted: BiFeO3 (SG: Pnma); BiO2 (SG: Fm-3m); BaBi2O6 (SG: R-3); and Ba0.5Bi1.5O2.16 (SG: Im-3m). The content of the main phase (SG: P63/mmc) decreases from 95.11 to 88.27 vol% with an increase in x from 0.6 to 1.2, respectively. Analysis of SEM images showed the growth of particles up to 10 μm, depending on the concentration of bismuth oxide during hexaferrite synthase. The Bi-BaM magnetic characteristics were examined using VSM in the range of 3 T at 300 K. Due to the magnetic structure's frustration, with increased x a decrease in saturation magnetization (Ms) was found. There were two concentration diapasons with different speeds of Ms decrease. In the first diapason, the main contribution belong to the magnetic structure frustration in the frame of the main phase (P63/mmc) due to the long-range Fe-O-Fe exchange interaction weakening (under Bi substitution). In the second diapason, the main contribution belong to the impurity phase formation and decrease of the main magnetic phase concentration in samples

Temperature induced structural and polarization features in BaFe12O19

We report the observation of a peculiar polarization behavior of BaFe12O19 in electric field where the linear polarization is detected at temperatures below 150 K whereas at higher temperatures a hysteresis-like polarization response is observed. At the same time, the performed neutron diffraction analysis shows no variations in crystal or magnetic structures with temperature. Based on the results of ab initio calculations we suggest the mechanism able to explain the experimentally observed behavior. We show that specific Fe atoms do not occupy the positions formally assigned to them by the conventional centrosymmetric P63/mmc (#194) space group (z = 0.25; 0.75) as these positions correspond to local energy maxima. Instead, these Fe atoms are shifted along the z-axis to positions z = 0.259 (0.241) and z = 0.759 (0.741), which correspond to local energy minima. To an inversion center move between these minima Fe atoms need to overcome an energy barrier. This barrier is rather insignificant for smaller volumes but it becomes larger for expanded volumes due to coupling between the displacements of these Fe atoms. Additionally, our analysis suggests that the non-centrosymmetric and polar P63mc (#186) space group could be appropriate for the description of the BaFe12O19 structure

Electronic structure and optical properties of Ca2Si films grown on silicon different oriented substrates and calculated from first principles

The work considered the growth, optical properties and emerging interband transitions in Ca2Si films grown on silicon substrates with (111), (001), and (110) orientations at two temperatures (250 °C and 300 °C) using the sacrificial-template method. The optimum temperature for MBE single-phase growth of Ca2Si is 250 °C. Calculations of optical functions from the transmission and reflection spectra were carried out within the framework of a two-layer model and by the Kramers–Kronig method. It is shown that the main peaks in the experimental reflection spectra and the optical conductivity calculated according to Kramers–Kronig are in good agreement with each other. Comparison of ab initio calculations of the energy band structure and optical properties of a Ca2Si single crystal and two-dimensional Ca2Si layers with experimental data in the region of high-energy transitions showed good coincidence

Ab initio probing of the electronic band structure and Fermi surface of fluorine-doped WO3 as a novel low-TC superconductor

First-principles calculations were performed to investigate the electronic structure and the Fermi surface of the newly discovered low-temperature superconductor: fluorine-doped WO3. We find that F doping provides the transition of the insulating tungsten trioxide into a metallic-like phase WO3-xFx, where the near-Fermi states are formed mainly from W 5d with admixture of O 2p orbitals. The cooperative effect of fluorine additives in WO3 consists in change of electronic concentration as well as the lattice constant. At probing their influence on the near-Fermi states separately, the dominant role of the electronic factor for the transition of tungsten oxyfluoride into superconducting state was established. The volume of the Fermi surface gradually increases with the increase of the doping. In the sequence WO3 \rightarrow WO2.5F0.5 the effective atomic charges of W and O ions decrease, but much less, than it is predicted within the idealized ionic model - owing to presence of the covalent interactions W-O and W-F.Comment: 8 pages, 4 figure

Formation, structure, and optical properties of single-phase CaSi and CaSi2 films on Si substrates

In this paper, we report on optimizing the conditions for subsequently growing single-phase films of calcium monosilicide (CaSi) and calcium disilicide (CaSi2) on single-crystal silicon by reactive deposition epitaxy (RDE) and molecular beam epitaxy (MBE). The temperature range for the growth of CaSi films (400–500 °C) was determined, as well as the temperature range (600–680°C) for the growth of CaSi2 films on silicon with three orientations: (111), (100) and (110). The minimum temperatures for the epitaxial growth of CaSi films by the RDE method and CaSi2 films by the MBE method were determined, amounting to, respectively, T = 475 °C and T = 640 °C. An increase in the ratio of Ca to Si deposition rates to 26 made it possible to grow a large-block CaSi2 epitaxial film with the hR6 structure by the MBE method at T = 680 °C. Raman spectra and reflection spectra from single-phase epitaxial CaSi and CaSi2 films on silicon were recorded and identified for the first time. The correspondence between the experimental reflection spectra and the theoretically calculated reflection spectra in terms of amplitude and peak positions at photon energies of 0.1–6.5 eV has been established. Single-phase CaSi and CaSi2 films retain transparency in the photon energy range 0.4–1.2 eV

Expected Performance of the ATLAS Experiment - Detector, Trigger and Physics

A detailed study is presented of the expected performance of the ATLAS detector. The reconstruction of tracks, leptons, photons, missing energy and jets is investigated, together with the performance of b-tagging and the trigger. The physics potential for a variety of interesting physics processes, within the Standard Model and beyond, is examined. The study comprises a series of notes based on simulations of the detector and physics processes, with particular emphasis given to the data expected from the first years of operation of the LHC at CERN