Search results for "Kite"

First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers

2016

Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…

Metamorphism and melting of picritic crust in the early Earth

2014

Abstract Partial melting experiments with models of Archean oceanic crust (MAOC; with 11, 13 and 15 wt.% MgO) are used to investigate the role of metamorphism and melting of primary picritic compositions in the formation of TTG-like melts and continental crust on the early Earth. The approach investigates the possibility that the average early crust composition was comparatively MgO-rich and evolved to lower magnesium content during the secular cooling of the Earth. High-pressure partial melting experiments indicate a transition of melt compositions from aluminous basaltic melts in MAOC 15 to predominantly tonalitic melts in MAOC 11 and higher melting temperatures with increasing magnesium …

Cation Environment in BaCeO3-Based Protonic Conductors: a Computational Study

2009

Geometry calculations were performed on pure BaCeO(3) fragments and on Y- and In-doped derivatives. HF and DFT approaches were used to investigate monoclinic and orthorhombic structures. The computational methods, structural models, and electronic structure investigation protocols were tuned taking into consideration and balancing the consistency of the results against the computational cost. The calculated structures and energetics parameter, as well as the detailed orbital analysis performed on the corresponding BaCeO(3) derivatives allowed us to explain experimental findings and to develop a procedure to study the cationic octahedral environment of doped X:BaCeO(3) (X = Y, In) and undope…

Hannes Meyerin Bauhaus – traditiosta vapaa utopia

2019

Laser Ablation of Hybrid Perovskite Bulks into Nanoparticles: Adamantylammonium Halides as Ligands and Halide Sources

2019

Perovskite Solar Cells: Heteroatom Effect on Star-Shaped Hole-Transporting Materials for Perovskite Solar Cells (Adv. Funct. Mater. 31/2018)

2018

Quantum chemical modelling of electron polarons and excitons in ABO3perovskites

2000

Quantum chemical calculations using the intermediate neglect of the differential overlap (INDO) method, combined with the large unit cell periodic model argue for an existence of the self-trapped electrons in KNbO3 and KTaO3 perovskite crystals. An electron in the ground state occupies predominantly t2g orbital of a Nb4+ ion. Its orbital degeneracy is lifted by a combination of the breathing and Jahn-Teller modes where four nearest equatorial O atoms are displaced outwards and two oxygens shift inwards along the z axis. Triplet exciton is shown to be in a good approximation of a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron) which is very likely responsible for the `gr…

Longitudinal associations of physical activity and sedentary time with cardiometabolic risk factors in children

2018

BACKGROUND There are few prospective studies on the associations of changes in objectively measured vigorous physical activity (VPA∆ ), moderate-to-vigorous physical activity (MVPA∆ ), light physical activity (LPA∆ ), and sedentary time (ST∆ ) with changes in cardiometabolic risk factors (∆ ) in children. We therefore investigated these relationships among children. METHODS The participants were a population sample of 258 children aged 6-8 years followed for 2 years. We assessed PA and ST by a combined heart rate and movement sensor; computed continuous age- and sex-adjusted z-scores for waist circumference, blood pressure, and fasting insulin, glucose, triglycerides, and high-density lipop…

Emergence of blueschists on Earth linked to secular changes in oceanic crust composition

2015

The oldest blueschists—metamorphic rocks formed during subduction—are of Neoproterozoic age1, and 0.7–0.8 billion years old. Yet, subduction of oceanic crust to mantle depths is thought to have occurred since the Hadean, over 4 billion years ago2. Blueschists typically form under cold geothermal gradients of less than 400 °C GPa−1, so their absence in the ancient rock record is typically attributed to hotter pre-Neoproterozoic mantle prohibiting such low-temperature metamorphism; however, modern analogues of Archaean subduction suggest that blueschist-facies metamorphic conditions are attainable at the slab surface3. Here we show that the absence of blueschists in the ancient geological rec…

Electronic Properties of Mixed-Valence Manganates:  The Role of Mn Substitutional Defects

2002

Single-phase perovskites in the solid solution series La0.7+yA0.3-yMn1-xMxO3 (with 0.00 ≤ x ≤ 0.10; A = Sr2+, M = Cu2+, Zn2+, Sc3+, Cr3+, Co3+, and Ga3+; A = Ba2+, M = Cu2+, Zn2+, and Sc3+) have been prepared via the acetic acid solutions freeze-drying method. This soft procedure makes possible strict stoichiometric control, and the synthetic variables allow one to maintain a constant proportion of Mn4+ (ca. 32%) in the 47 compounds prepared. In this way, the concentration of cationic vacancies at A and B sites is practically negligible in all cases. X-ray powder diffraction patterns corresponding to the 47 compounds have been completely indexed with rhombohedral perovskite cells. The cryst…