Search results for "Kite"
showing 10 items of 1123 documents
Time scale of an early to mid-Paleozoic orogenic cycle of the long-lived Central Asian Orogenic Belt, Inner Mongolia of China: Implications for conti…
2008
Abstract We present a detailed, new time scale for an orogenic cycle (oceanic accretion–subduction–collision) that provides significant insights into Paleozoic continental growth processes in the southeastern segment of the long-lived Central Asian Orogenic Belt (CAOB). The most prominent tectonic feature in Inner Mongolia is the association of paired orogens. A southern orogen forms a typical arc-trench complex, in which a supra-subduction zone ophiolite records successive phases during its life cycle: birth (ca. 497–477 Ma), when the ocean floor of the ophiolite was formed; (2) youth (ca. 473–470 Ma), characterized by mantle wedge magmatism; (3) shortly after maturity (ca. 461–450 Ma), hi…
Fe-periclase reactivity at Earth's lower mantle conditions: Ab-initio geochemical modelling
2017
Intrinsic and extrinsic stability of the (Mg, Fe) O solid mixture in the Fe-Mg-Si-O system at high P, T conditions relevant to the Earth's mantle is investigated by the combination of quantum mechanical calculations (Hartree-26 Fock/DFT hybrid scheme), cluster expansion techniques and statistical thermodynamics. Iron in the (Mg, Fe) O binary mixture is assumed to be either in the low spin (LS) or in the high spin (HS) state. Un-mixing at solid state is observed only for the LS condition in the 23-42 GPa pressure range, whereas HS does not give rise to un-mixing. LS (Mg, Fe) O un-mixings are shown to be able to incorporate iron by subsolidus reactions with a reservoir of a virtual bridgmanit…
Measuring music artist success
2012
Musiikkiteollisuudella on vuosikymmeniä kestäneet perinteet artistin menestyksen mittaamisessa. Mittaamisella on pyritty sekä monitoroimaan erilaisten musiikkiin liittyvien prosessien tuloksia ja vaikutuksia, sekä suunnittelemaan ja ohjaamaan artistin uraan liittyvää liiketoimintaa. Musiikkiteollisuus elää rajua murroskautta, jossa vanhat ansaintalogiikat ovet saaneet rinnalleen uusia tapoja tehdä liiketoimintaa ja markkinoiden muutos on myös muuttanut artistin menestyksen mittaamisen toimintamalleja. Musiikkia kuunnellaan tänä päivänä enemmän kuin koskaan ja tästä syystä alalle on syntynyt suuri tarve uusille, paremmin nykytilannetta vastaaville mittareille. Tämä Pro Gradu-tutkielma tarkas…
Atomistic Study of Surface Polarization in Superconducting Perovskites
1996
AbstractWe simulated the surface relaxation of the cubic perovskite paraelectric SrTiO3 crystal. The atomic positions in ten near-surface layers placed into the electrostatic field of the remainder of the crystal were calculated. Two-dimensional, periodic slab model was combined with the pair potentials treated in terms of the shell-model. Our calculations show that Ti+4, Sr+2 and O−2 ions shift differently from their crystal sites. This leads to a creation of a dipole moment near the surface which might give the paraelectric crystal the ferroelectric properties.
Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure
2021
This research was partly funded by the Latvian Council of Science project No. LZP‐ 2020/2‐0009 (for R. Eglitis), as well as the ERAF Project No. 1.1.1.1/18/A/073. We express our gratitude for the financial support from Latvian–Ukraine cooperation Project No. Latvia–Ukraine LV‐ UA/2021/5. The Institute of Solid State Physics, University of Latvia (Latvia), as the Centre of Excellence has received funding from the European Unions Horizon 2020 Framework Pro‐ gramme H2020‐WIDESPREAD01‐2016‐2017‐Teaming Phase2 under Grant Agreement No. 739508, project CAMART2.
Ab initiomodeling of surface structure forSrTiO3perovskite crystals
2001
We present and discuss the results of calculations of ${\mathrm{SrTiO}}_{3}$ (100) surface relaxation and rumpling with two different terminations (SrO and ${\mathrm{TiO}}_{2}).$ These are based on ab initio Hartree-Fock method with electron correlation corrections and density functional theory calculations with different exchange-correlation functionals, including hybrid exchange techniques. Both approaches use the localized Gaussian-type basis set. All methods agree well on surface energies and on atomic displacements, as well as on considerable increase of covalency effects nearby the surface. More detailed experiments on surface rumpling and relaxation are necessary for further testing …
ATOMISTIC CALCULATIONS OF (110) SURFACE RELAXATION FOR PEROVSKITE TITANATES
1999
Using a shell model, for the first time the (110) surface relaxations are calculated for SrTiO 3 and BaTiO 3 perovskites. The positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. Strong surface rumpling and surface-induced dipole moments perpendicular to the surface are predicted for both the O-terminated and Ti-terminated surfaces.
Atomistic simulation of surface relaxation
1998
The (001) surface relaxation of the cubic perovskite crystal has been studied using the shell model. The positions of atoms in several surface layers embedded in the electrostatic field of the remainder of the crystal are calculated. We show that , and ions in six near-surface layers are displaced differently from their crystalline sites which leads to the creation of so-called surface rumpling, a dipole moment, and an electric field in the near-surface region. Calculated atomic displacements are compared with LEED experimental data.
Theoretical Modelling of the Energy Surface (001) and Topology of CaZrO3 Perovskite
2015
I present the results of ab initio calculations of surface relaxations, rumplings, energetics, optical band gaps, and charge distribution for the CaZrO3 (001) surfaces using computer code CRYSTAL and a hybrid description of exchange and correlation. I consider both CaO and ZrO2-terminations of the CaZrO3 (001) surface. On the both CaO and ZrO2-terminated CaZrO3 (001) surfaces, I find that all upper and third layer atoms relax inwards, whereas all second layer atoms relax upwards. I predict a considerable increase of the Zr-O chemical bond covalency (0.102e) near the ZrO2-terminated CaZrO3 (001) surface relative to the CaZrO3 bulk (0.086e). My calculated CaO (0.87 eV) and ZrO2-terminated (1.…
Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites
2021
We analyzed systematic trends in BaTiO 3, SrTiO 3 , PbZrO 3 and SrZrO 3 bulk as well as very rarely performed (001) surface F-center ab initio calculations. The nearest neighbor atomic displacements around the bulk F-center in the ABO 3 perovskites are considerably smaller than the relevant neighbor atomic displacements around the (001) surface $F$ -centers. The $F$ -center electrons are more delocalized for the ABO 3 perovskite (001) surface $F$ -center than for the bulk $F$ -center. Our calculated formation energy differences between the BaTiO 3 , SrTiO 3 , PbZrO 3 and SrZrO 3 bulk and its (001) surface $F$ -centers triggers the $F$ -center segregation from the bulk crystal towards the AB…