First-principles investigations of proton generation in α-quartz

Proton plays a key role in the interface-trap formation that is one of the primary reliability concerns, thus learning how it behaves is key to understand the radiation response of microelectronic devices. The first-principles calculations have been applied to explore the defects and their reactions associated with the proton release in α-quartz, the well-known crystalline isomer of amorphous silica. When a high concentration of molecular hydrogen(H_2) is present, the proton generation can be enhanced by cracking the H_2 molecules at the positively charged oxygen vacancies in dimer configuration. If the concentration of molecular hydrogen is low, the proton generation mainly depends on the proton dissociation of the doublyhydrogenated defects. In particular, a fully passivated E_2' center can dissociate to release a proton barrierlessly by structure relaxation once trapping a hole. This research provides a microscopic insight into the proton release in silicon dioxide, the critical step associated with the interface-trap formation under radiation in microelectronic devices.     

Diffusion of Ta in α-Ti

The diffusion of Ta in the hcp (α) phase of high-purity Ti (99.99%) was studied at different temperatures from 911 K up to 1123 K. The Rutherford Backscattering Spectrometry (RBS) and Heavy Ion RBS (HIRBS) techniques were used to obtain the penetration profiles. The evolution of the diffusion coefficient, D, as a function of temperature follows prediction of the Arrhenius law. The activation energy of the diffusion process is (318±7)kJ/mol, similar to that corresponding to self-diffusion in α-Ti. On the other hand, the measured values of D are systematically lower than those corresponding to self-diffusion by a factor of approximately 5. This reduction could be explained by taking into account the mass difference between Ta and Ti. An increase of the diffusion coefficient was measured when the diffusion proceeds on a less pure Ti (99.9%) matrix. This increment is higher at lower temperatures. Received: 12 November 2001 / Accepted: 12 March 2002 / Published online: 5 July 2002 RID="*" ID="*" RID="*" ID="*" RID="**" ID="**"Corresponding author. Fax: +54-11/6772-7362, E-mail: dyment@cnea.gov.ar RID="*" ID="*"Members of the Carrera del Investigador Científico del Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Argentina     

Experimental determination of U diffusion in α-Ti

α-spectrometry was used in order to measure the diffusion of U in bulk α-Ti in the temperature range 863–1123?K (540–850?°C). A straight Arrhenius plot was found, giving diffusion parameters Q?=?297?kJ/mol and D ₀?=?5?×?10^?3?m²/s, which are similar to the α-Ti self-diffusion ones, when measured in Ti samples with a similar impurity content than presently. This behaviour is compatible with the hypothesis of U diffusing via a vacancy-assisted mechanism in the α-Ti lattice and contrasts with older results in which the activation energy is almost a third the self-diffusion one, even lower than the vacancy formation energy.     

Au diffusion in α-Ti

The solubility and diffusion of Au in -Ti have been studied in a 823–1023 K temperature range using the Rutherford backscattering technique. For this purpose we have implanted Au into -Ti samples. Our results show that the solubility of Au varies between 0.2 and 0.35 at.%. In addition, we found that the diffusion coefficients follow a normal Arrhenius behavior with Q=260 kJ/mol and D _o=1.9×10^–5 m²/s¹. These values are typical for a substitutional diffusion mechanism.     

Low temperature work hardening of Cu-based α-phase solid solutions

Work-hardening of -phase Cu-Al solid solutions of Al concentration up to 14 at% was studied for temperatures 4·2 to 300 K. A substantially non-monotonous concentration dependence has been established for a number of work hardening parameters, that tends to increase at lower temperatures, and correlation has been found between temperature dependences of the yield stress and activation volume. The change in the density of mobile dislocations during strain rate cycling has been estimated and found to increase with temperature reduction.     

First-principles study on the doping effects of Al in α-MnO2

In this paper, first-principles calculations have been implemented to study the structural relaxation, formation energies and electronic structure of Al doped α-MnO₂. Both Al insertion and Al substitution reactions in the α-MnO₂ were considered. Calculated formation energies indicate that Mn atom is easier to be displaced by Al atom under the O-rich growth condition compared with Al insertion reaction. Besides, it can be found that Al doping can afford acceptor impurity level which can accommodate electrons, thus contributing to the improvement of conductivity of α-MnO₂. The conductivity of α-MnO₂ is gradually improved with the increasing doping concentration of Al, and Al_0.0417Mn_0.9583O₂ exhibits the best conductivity. Lastly, the electronic structure of Al_0.0417Mn_0.9583O₂ was further investigated by analysis of total charge density and Bader charge. It is clear that Al doping can afford more electrons for α-MnO₂, which also contributes to improvement of its conductivity.     

Lattice distortion in the solid solutions of UAsxSe1−x

The solid solutions of UAs_xSe_1−x for x = 0.10−0.40 were studied by X-ray diffraction at the temperature region 130–200 K. A rhomboedrical distortion of the crystal structure below T_c was observed. A dependence of an intersitial angle and coefficient of spontaneous magnetostriction on the temperature or the composition of samples was determined.     

First-principles calculations of interfacial and segregation energies in α-Cr2O3

The interfacial energies of three twin boundaries with low-index boundary planes: prismatic (101?0), basal O-terminated (0001), and basal Cr-terminated (0001), and the segregation energies of five doping elements (Ce, Hf, La, Y and Zr) have been calculated as a function of temperature. The static energies at 0 K were obtained through first-principles calculations and the energies at finite temperatures were derived based on the Debye model. The calculation results show that both the interfacial and segregation energies decrease as temperature increases and the segregation energies are found to be proportional to the ionic size mismatch and the interfacial energy. Our combined approaches suggest an efficient and less computationally intensive way to derive grain boundary energetics at finite temperatures.     

Structure of the α-phase of solid methanol

The crystal structure of α-methanol at 15K has been determined from neutron powder diffraction measurements. The structure is orthorhombic, space group P2₁2₁2₁. The molecular geometry is found to be very similar to that in the gas phase, but the methyl group no longer has ideal 3-fold symmetry. The crystal is formed by infinite hydrogen-bonded chains of molecules with adjacent chains ‘pointing’ in opposite directions. The O-H … O hydrogen bonds are almost linear. No phase intermediate between the low temperature α-phase and the high temperature β-phase was found, but a new, metastable phase was discovered.     

Relaxation of vibrationally excited states in solid “nitrate–nitrite” binary systems

The processes of molecular relaxation in the solid NaNO₃–NaNO₂ and KNO₃–KNO₂ “nitrate–nitrite” binary systems have been investigated by Raman spectroscopy. The relaxation time of the vibration ν₁(A) of an NO^- ₃ anion in the binary system is found to be shorter than that in individual nitrate. The increase in the relaxation rate is explained by the existence of an additional mechanism of relaxation of vibrationally excited states of the nitrate ion in the system. This mechanism is related to the excitation of vibration of another anion (NO^- ₂) and generation of a lattice phonon. It has been established that this relaxation mechanism is implemented provided that the difference between the frequencies of the aforementioned vibrations correspond to the range of sufficiently high density of states in the phonon spectrum.     

First-principles investigation of the elastic and electronic properties of the binary intermetallics in the Al–La alloy system

The structural, elastic and electronic properties of Al₂La, AlLa₃ and Al₃La binary intermetallics in the Al–La alloy system were investigated using the first-principles method. The calculated lattice constants were consistent with the experimental values. Formation enthalpy and cohesive energy showed that the studied Al₂La, AlLa₃ and Al₃La all have a higher structural stability, and the alloying ability of Al₂La and Al₃La is stronger than that of AlLa₃. The single-crystal elastic constants (C_ij) as well as polycrystalline elastic parameters (bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio υ and anisotropy value A) were calculated by the Voigt–Reuss–Hill (V–R–H) approximations, and the relationship of these elastic parameters between Al₂La, AlLa₃ and Al₃La phases were discussed in detail. The results showed that Al₂La and Al₃La which are anisotropic materials are absolutely brittle, while the isotropic AlLa₃ is slightly ductile. Finally, the electronic density of states (DOS) was also calculated to reveal the underlying mechanism of structural stability.     

Operator ordering, ellipticity and spurious solutions in k · p calculations of III-nitride nanostructures

We analyze the ellipticity of the standard k · p wurtzite model for the symmetrized and the Burt–Foreman operator ordering. We find that for certain situations the symmetrized Hamiltonian is unstable, leads to unplausible results and can cause spurious solutions. We show that the operator ordering in wurtzite must be completely asymmetric to be stable. The asymmetric operator ordering is elliptic and consequently no spurious solutions are obtained. Therefore we recommend the use of a complete asymmetric operator ordering for nitride device simulation.     

Atomic positions and diffusion paths of h and he in the α-Ti lattice

The solution energy of H and He in various interstitial and substitution positions in the hcp lattice of α-Ti has been calculated based on the method of electron density functional. The lowest solution energy of He corresponds to the basal octahedral position and that of H corresponds to the octahedral position (next in energy is the tetrahedral position). The calculated vibration frequencies of H in various positions are used for identification of lines in the vibration spectrum obtained by the method of neutron inelastic scattering. Taking into account these spectra, it can be concluded that hydrogen atoms occupy in the hcp lattice of Ti both the octahedral and tetrahedral positions even at 600 K. The available experimental data do not contradict the conclusion that the octahedral position is more preferable in α-Ti. The energy barriers are estimated for various diffusion paths of H and He.     

Interaction of excitons in indirect solid solutions of In1−xGaxP at high levels of excitation

The cathode luminescence spectra of GaP and solid solutions of In_1–xGa_xP (with an indirect energy band structure) obtained by liquid-phase epitaxy are investigated at T=77 and 9°K. It is established that the recombination of excitons on neutral donors and the pure exciton recombination with the participation of TA (=13±1 meV), LA (=31±1 meV), and TO (=43±2 meV) phonons. dominate in the low-temperature luminescence spectra of GaP and In_1–xGa_xP with a small concentration of photon impurities. The complex luminescence band that arises for sufficiently high levels of excitation and at T = 9°K is attributed to the luminescence of an electron-hole drop (EHD). The transformation of spectral form of the EHD band with the transition from GaP to In_1–xGa_xP is attributed to a simultaneous reduction in the contribution of the TA and TO replicas and to the appearance of a phononless component in the luminescence of the EHD.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 37–40, September, 1985.     

Doping of solid solutions in liquid epitaxy. III. Tellurium in AlxGa1−xSb

A calculation is made of the dependences of the coefficient of the tellurium distribution K_Te and the electron concentration n in Al_xGa_1–xSb on the composition of the solid solution and the growth temperature. It is shown that K_Te must decrease with increasing x. The dependence of K_Te on the temperature is also determined by x. Experimental results were obtained on Al_xGa_1–x Sb (0 x 0.74) films grown by liquid epitaxy. The electron concentration in the films was measured through the thermoelectric power and the capacitance-voltage characteristics of Schottky barriers. Satisfactory agreement with the results of the calculation was obtained.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 4, pp. 19–25, April, 1980.We thank G. K. Arbuzov for assistance in preparing the surface-barrier structures.     

Bonding in the metallic molecular solid α-Gallium

ABSTRACT

Solid, liquid and alloyed phases of gallium play a role in a variety of important technological applications. While many of the gallium phases involved in these applications are metallic, some have been proposed or are known to contain covalently bound Ga dimers. Thus, understanding the nature of bonding in Ga is crucial to the development of Ga-based materials. The solid phase of gallium at ambient conditions, α-Ga, is metallic and composed of molecular dimers, and can serve as a testing ground for studying gallium bonding with electronic structure calculations. We use density functional theory-based molecular dynamics simulations in conjunction with maximally localised Wannier functions to examine the nature of chemical bonding in α-Ga. We propose a geometric criterion for defining various bonding environments, which enables the quantification of covalent and weak bonds in solid gallium. We additionally connect the bonding structure of α-Ga to its phonon density of states and discuss similarities and differences with diatomic halogen crystals.     

New type of excitonic radiation in the solid solutions CdS1−x Sex

Manifestations of bulk crystalline regions with stacking faults are detected in the reflection and photoluminescence spectra of CdS_1-x Sex crystals with a variety of compositions. The magnitude of the crystal-field anisotropy and the spin-orbit splitting in these crystals are estimated. It is shown that reabsorption affects the form of the photoluminescence in crystals with stacking faults. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 3, 221–225 (10 August 1999)