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Register a new userComment on Structure and Hyperfine Parameters of E Centers in alpha-quartz and Vitreous SiO2
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Vincenzo Fiorentini
Publication date
1997
fields
Physics
and research's language is
English
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We point out that contrary to a recent suggestion by Boero et al. (PRL 78, 887 (1997)) the +1 charge state of the oxygen vacancy in alpha-quartz cannot be invoked as a candidate E center in alpha-quartz and silica.
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Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a function of bulk, uniaxial and non-hydrostatic pressure. The computed equation of state, elastic constants and phonon frequencies are found to be in good agreement with available experimental data. A zone boundary (1/3, 1/3, 0) K-point phonon mode becomes soft for pressures above P=32 GPa. Around the same pressure, studies of the Born stability criteria reveal that the structure is mechanically unstable. The phonon and elastic softening are related to the high pressure phase transitions and amorphization of quartz and these studies suggest that the mean transition pressure is lowered under non-hydrostatic conditions. Application of uniaxial pressure, results in a post-quartz crystalline monoclinic C2 structural transition in the vicinity of the K-point instability. This structure, intermediate between quartz and stishovite has two-thirds of the silicon atoms in octahedral coordination while the remaining silicon atoms remain tetrahedrally coordinated. This novel monoclinic C2 polymorph of silica, which is found to be metastable under ambient conditions, is possibly one of the several competing dense forms of silica containing octahedrally coordinated silicon. The possible role of high pressure ferroelastic phases in causing pressure induced amorphization in silica are discussed.
We employ scanning probe microscopy to reveal atomic structures and nanoscale morphology of graphene-based electronic devices (i.e. a graphene sheet supported by an insulating silicon dioxide substrate) for the first time. Atomic resolution STM images reveal the presence of a strong spatially dependent perturbation, which breaks the hexagonal lattice symmetry of the graphitic lattice. Structural corrugations of the graphene sheet partially conform to the underlying silicon oxide substrate. These effects are obscured or modified on graphene devices processed with normal lithographic methods, as they are covered with a layer of photoresist residue. We enable our experiments by a novel cleaning process to produce atomically-clean graphene sheets.
Ferroelectric HfO2 (fe-HfO2) has garnered increasing research interest for nonvolatile memories and low-power transistors. However, many challenges are to be resolved. One of them is the depolarizing effect that is commonly attributed to the formation of fe-HfO2: electrode interface. In addition to this interface, it is not hard to find that HfO2 is rarely used in isolation but most often in combination with non-ferroelectric dielectric in real device for practical reasons. This leads to the formation of fe-HfO2: dielectric interface. Recently, counterintuitive enhancement of ferroelectricity in fe-HfO2 grown on SiO2 has been discovered experimentally, opening up a previously unknown region in design space. Yet, a deeper understanding of the role of SiO2 in enabling the enhanced ferroelectricity in fe-HfO2 still lacks. Here, we investigate the electronic structures of ten fe-HfO2: oxide dielectric interfaces. We find that while in most cases, as expected, interface formation introduces depolarizing fields in fe-HfO2, SiO2 and GeO2 stand out as two abnormal dielectrics in the sense that they surprisingly hyperpolarize fe-HfO2, in consistence with the experimental findings. We provide explanations from a chemical bonding perspective. This work suggests that the interplay between fe-HfO2 and non-ferroelectric dielectric is nontrivial and cannot be neglected toward an improved understanding of HfO2 ferroelectricity.
The electron spin g- and hyperfine tensors of the endohedral metallofullerene Sc@C82 are anisotropic. Using electron spin resonance (ESR) and density functional theory (DFT), we can relate their principal axes to the coordinate frame of the molecule, finding that the g-tensor is not axially symmetric. The Sc bond with the cage is partly covalent and partly ionic. Most of the electron spin density is distributed around the carbon cage, but 5% is associated with the scandium d_yz orbital, and this drives the observed anisotropy.
First-principle study of bismuth-related oxygen-deficient centers ($=$Bi$cdots$Ge$equiv$, $=$Bi$cdots$Si$equiv$, and $=$Bi$cdots$Bi$=$ oxygen vacancies) in Bi$_2$O$_3$-GeO$_2$, Bi$_2$O$_3$-SiO$_2$, Bi$_2$O$_3$-Al$_2$O$_3$-GeO$_2$, and Bi$_2$O$_3$-Al$_2$O$_3$-SiO$_2$ hosts is performed. A comparison of calculated spectral properties of the centers with the experimental data on luminescence emission and excitation spectra suggests that luminescence in the 1.2-1.3 $mu$m and 1.8-3.0 $mu$m ranges in Bi$_2$O$_3$-GeO$_2$ glasses and crystals is likely caused by $=$Bi$cdots$Ge$equiv$ and $=$Bi$cdots$Bi$=$ centers, respectively, and the luminescence near 1.1 $mu$m in Bi$_2$O$_3$-Al$_2$O$_3$-GeO$_2$ glasses and crystals may be caused by $=$Bi$cdots$Ge$equiv$ center with (AlO$_4$)$^-$ center in the second coordination shell of Ge atom.
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