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At least 1,423 records · Page 79

Trapping of multiple hydrogen atoms in a tungsten monovacancy from first principles

The configuration of multiple hydrogen atoms trapped in a tungsten monovacancy is investigated using first-principles calculations. Unlike previous computational studies, which have reported that hydrogen in bcc metal monovacancies occupies octahedral interstitial sites, it is found that the stable sites shift toward tetrahedral interstitial sites as the number of hydrogen atoms increases. As a result, a maximum of twelve hydrogen atoms can become trapped in a tungsten monovacancy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-principles calculation of the structural stability of 6d transition metals

The phase stability of the 6d transition metals (elements 103-111) is investigated using first-principles electronic-structure calculations. Comparison with the lighter transition metals reveals that the structural sequence trend is broken at the end of the 6d series. To account for this anomalous behavior, the effect of relativity on the lattice stability is scrutinized, taking different approximations into consideration. It is found that the mass-velocity and Darwin terms give important contributions to the electronic structure, leading to changes in the interstitial charge density and, thus, in the structural energy difference.

74 ATOMIC AND MOLECULAR PHYSICS↗

Observation and Destruction of an Elusive Adsorbate with STM: O{sub 2}/TiO{sub 2}(110)

When a slightly defective rutile TiO{sub 2}(110) surface is exposed to O{sub 2} at elevated temperatures, the molecule dissociates at defects, filling O vacancies (V{sub O}) and creating O adatoms (O{sub ad}) on Ti{sub 5c} rows. The adsorption of molecular O{sub 2} at low temperatures has remained controversial. Low-temperature scanning tunneling microscopy of O{sub 2}, dosed on TiO{sub 2}(110) at a sample temperature of {approx_equal}100 K and imaged at 17 K, shows a molecular precursor at V{sub O} as a faint change in contrast. The adsorbed O{sub 2} easily dissociates during the STM measurements, and the formation of O{sub ad}'s at both sides of the original V{sub O} is observed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Oxygen in Ge:Sn

The effect of doping with tin on the {nu}{sub 3} vibrational mode of oxygen in Ge has been studied. The appearance of three new series of absorption lines besides the {nu}{sub 3} oxygen vibration spectra was found. The spectrum structure in each series of lines found is similar to the {nu}{sub 3} oxygen spectrum structure in Ge. But unlike the {nu}{sub 3} mode, the fine structure due to rotational-vibrational interaction of the {nu}{sub 3} and {nu}{sub 2} modes is not observed and the spectrum structure remains up to temperatures of 130 K. The found three sets of absorption lines are ascribed to the {nu}{sub 3} vibration of interstitial oxygen disturbed by tin atoms located in the nearest environment. The assumption has been made that no rotation of oxygen around a Ge-Ge bond for a Ge-O-Ge quasimolecule disturbed by a neighbour Sn atom occurs.

36 MATERIALS SCIENCE↗

The new binary intermetallic YbGe{sub 2.83}

The new compound YbGe{sub 2.83} was obtained from the reaction of Yb and Ge in liquid indium. The crystal structure of YbGe{sub 2.83} adopts the trigonal, P3m1 space group with a=b=8.3657(12) A and c=7.0469(14) A. The structure of YbGe{sub 2.83} is a variant of the CaAl{sub 2}Si{sub 2} structure type with ordered vacancies. Germanium atoms form double layers of puckered hexagons creating slabs that sandwich the Yb atoms. YbGe{sub 2.83} can be classified as a Zintl compound with the formula Yb{sup (2+x)+}(Ge{sub 2.83}){sup (2+x)-}. The deficiencies at the Ge sites cause a mixed/intermediate valent state of ytterbium (Yb{sup 2.35+}). Valence bond sum calculations suggest an average valence of Yb ions in YbGe{sub 2.83} of 2.51 consistent with an intermediate valence compound. - Graphical abstract: The new binary compound YbGe{sub 2.83} is a variant of the CaAl{sub 2}Si{sub 2} structure type with ordered vacancies. Zintl formalism and valence bond sum calculations suggest intermediate valence of Yb ions in YbGe{sub 2.83}.

36 MATERIALS SCIENCE↗

Comment on 'Increase in specific heat and possible hindered rotation of interstitial C{sub 2} molecules in neutron-irradiated graphite'

Iwata and Watanabe's model for the observed low-temperature specific heat of neutron-irradiated graphite [T. Iwata and M. Watanabe, Phys. Rev. B 81, 014105 (2010)] assumes that self-interstitial atoms exist as clusters of nearly free C{sub 2} molecules. We suggest that their hypothesis is not supported by other experiments and theory, including our own calculations. Not only is it inconsistent with the long-known kinetics of interstitial prismatic dislocation loop formation, density-functional theory shows that the di-interstitial is covalently bonded to the host crystal. In such calculations no prior assumptions are made about the nature of the bonding, covalent or otherwise.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Crystal defects and related stress in Y{sub 2}O{sub 3} thin films: Origin, modeling, and consequence on the stability of the C-type structure

We study the impact that the crystal defects have on the C-type structure of rare earth sesquioxide thin films grown by ion-beam sputtering, through the example of Y{sub 2}O{sub 3}. By monitoring the energy of the argon beam used in the sputter deposition process (between 600 and 1200 eV), we show that it is possible to control the microstructure (defects concentration, stress state and phase) in the oxide layer. Two main types of defects, ascribed to the 'atomic peening effect', are evidenced by high-resolution transmission electron microscopy, Rutherford backscattering spectroscopy, and nuclear reaction analysis experiments: anti-Frenkel pairs, leading to a disorder on the oxygen-vacancy network, and oxygen-vacancy dislocations loops, to accommodate the strong nonstoichiometry. From a macroscopic measurement of the residual stresses in the as-deposited and the annealed layers, through x-ray diffraction and the sin{sup 2}{Psi} method, we have modeled the related stress state using an enhanced triaxial stress model. In the as-grown films, we evidence the coexistence of a biaxial and a hydrostatic stress, due to inclusions of atomic size defects. Quantitative information of the concentration and the nature of each type of defect (size effect) have also been determined, in good agreement with experiments. Interestingly, in the most energetic growth conditions corresponding to the highest degree of disorder on the oxygen-vacancy network and to the highest stress field in the film, we demonstrate that it is possible to stabilize an unexpected and metastable non equilibrium fluorite-like phase (X-type).

36 MATERIALS SCIENCE↗

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Vortex pinning and irreversibility fields in FeS 1– x Se x ( x = 0, 0.06)

In this paper, we report strong vortex pinning and large irreversibility fields in single crystals of tetragonal FeS 1–x Se x (x = 0, 0.06). Vortex dynamics is characterized by crossover in field dependence of the depinning energy U 0 , indicative of single flux surface pinning to the region of collective flux pinning on point-like defects. Finally, the close proximity of the irreversibility lines to the upper critical field (H c2 ) is consistent with strong pinning in FeS and FeS 0.94 Se 0.06 , pointing that new materials with building-blocks of FeS 4 tetrahedra are likely to host high critical currents.

36 MATERIALS SCIENCE↗

Entanglement of nitrogen-vacancy-center ensembles using transmission line resonators and a superconducting phase qubit

We propose a potentially practical scheme for creating entanglement between two distant nitrogen-vacancy-center (N-V) spin ensembles using a current-biased Josephson junction superconducting qubit and transmission line resonators. The idea provides a scalable way to an N-V ensemble-based quantum network, which is close to the reach with currently available technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles study of the solid solution of hydrogen in lanthanum

Results from first-principles investigations of the energetical, structural, electronic, and vibrational properties of model structures probing the metal-rich region of the lanthanum-hydrogen system, i.e., the region of the solid solution of hydrogen in lanthanum, are presented. We have studied the site preference and the ordering tendency of hydrogen atoms interstitially bonded in close-packed lanthanum. Spatially separated hydrogen atoms have turned out to exhibit an energetical preference for the occupation of octahedral interstitial sites at low temperature. Indications for a reversal of the site preference in favor of the occupation of tetrahedral interstitial sites at elevated temperature have been found. Linear arrangements consisting of pairs of octahedrally and/or tetrahedrally coordinated hydrogen atoms collinearly bonded to a central lanthanum atom have turned out to be energetically favorable structure elements. Further stabilization is achieved if such hydrogen pairs are in turn linked together so that extended chains of La-H bonds are formed. Pair formation and chain linking counteract the energetical preference for octahedral coordination observed for separated hydrogen atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Strain Relaxation and Vacancy Creation in Thin Platinum Films

Synchrotron based combined in situ x-ray diffractometry and reflectometry is used to investigate the role of vacancies for the relaxation of residual stress in thin metallic Pt films. From the experimentally determined relative changes of the lattice parameter a and of the film thickness L the modification of vacancy concentration and residual strain was derived as a function of annealing time at 130 deg. C. The results indicate that relaxation of strain resulting from compressive stress is accompanied by the creation of vacancies at the free film surface. This proves experimentally the postulated dominant role of vacancies for stress relaxation in thin metal films close to room temperature.

36 MATERIALS SCIENCE↗

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses

Abstract It is known that deformation in disordered materials such as metallic glasses and supercooled liquids occurs via the cooperative rearrangement of atoms or constituent particles at dynamical heterogeneities, commonly regarded as point-like defects. We show via molecular-dynamics simulations that there is no apparent relationship between atomic rearrangements and the local atomic environment as measured by the atomic-level stresses, kinetic and potential energies, and the per-atom Voronoi volume. In addition, there is only a weak correlation between atomic rearrangements and the largest and smallest eigenvalues of the dynamical matrix. Our results confirm the transient nature of dynamical heterogeneities and suggest that the notion of defects may be less relevant than that of a propensity for rearrangement.

36 MATERIALS SCIENCE↗

Magnetic properties of FeZr{sub 2} and Fe{sub 2}Zr intermetallic compounds

Magnetic properties of Fe-Zr system, viz., FeZr{sub 2} and Fe{sub 2}Zr have been studied. Both the compounds show soft ferromagnetic behavior. Curie temperature is well above the room temperature. Lower saturation magnetization for the zirconium rich sample, FeZr{sub 2}, could be due to possible donation of electrons from the Zr-rich neighbors to Fe atoms or diminution of long range magnetic order by defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

36 MATERIALS SCIENCE↗