Search results for "tetragonal crystal"
showing 10 items of 216 documents
Influence of a Cu–zirconia interface structure on CO2 adsorption and activation
2021
CO2 adsorption and activation on a catalyst are key elementary steps for CO2 conversion to various valuable products. In the present computational study, we screened different Cu–ZrO2 interface structures and analyzed the influence of the interface structure on CO2 binding strength using density functional theory calculations. Our results demonstrate that a Cu nanorod favors one position on both tetragonal and monoclinic ZrO2 surfaces, where the bottom Cu atoms are placed close to the lattice oxygens. In agreement with previous calculations, we find that CO2 prefers a bent bidentate configuration at the Cu–ZrO2 interface and the molecule is clearly activated being negatively charged. Strain…
A comparative study of photocatalytically active nanocrystalline tetragonal T zyrcon- type and monoclinic scheelite-type bismuth vanadate
2018
The authors from Vinča Institute of Nuclear Sciences acknowledge the financial support of the Ministry of Education, Science and Technological Development of the Republic of Serbia (Project no: 172056 ). The work of K. Smits was supported by Latvian National Research Program IMIS2 (Grant no. 302/2012 ).
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
2019
This study was supported by the ERA-NET HarvEnPiez project. The authors would like to thank their national funding agencies (Latvian State Education Development Agency, Slovenian Ministry of Higher Education, Science and Technology, Romanian National Authority for Scientific Research and Innovation, CCCDI-UEFISCDI, project number 49/2016 within PNCDI III – M-ERA NET Program).
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
2019
Abstract The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. Calculations are performed with the CRYSTAL14 computer code within the linear combination of atomic orbitals (LCAO) approximation, using advanced hybrid functionals of the density-functional-theory (DFT). Supercell model allows us to simulate solid solutions with different chemical compositions (x = 0, 0.125 and 0.25) within ferroelectric tetragonal phases (x
Fabrication and characterization of magnetic FePt nanoparticles prepared by extraction–pyrolysis method
2018
We are grateful to Prof. E. Kotomin for useful discussions. The research leading to these results has received funding from the ERAF (2017) Project, while A. I. Popov thanks IMIS-2 for the funding support.
Room-Temperature Cubic Phase Crystallization and High Stability of Vacuum-Deposited Methylammonium Lead Triiodide Thin Films for High-Efficiency Sola…
2019
Methylammonium lead triiodide (MAPI) has emerged as a high-performance photovoltaic material. Common understanding is that at room temperature it adopts a tetragonal phase and it only converts to the perfect cubic phase around 50-60 ºC. Most MAPI films are prepared using a solution-based coating process, yet they can also be obtained by vapor phase deposition methods. Vapor phase processed MAPI films have significantly different characteristics compared to their solvent processed analogous, such as a relatively small crystal grain sizes and short excited state lifetimes. Yet solar cells based on vapor phase processed MAPI films exhibit high power conversion efficiencies. Surprisingly, after…
Hardness and modulus of elasticity of atomic layer deposited Al2O3-ZrO2 nanolaminates and mixtures
2020
This work was funded by the European Regional Development Fund project TK134 “Emerging orders in quantum and nanomaterials”, Estonian Research Agency project PRG4 “Emerging novel phases in strongly frustrated quantum magnets”.
Ordering of fluorite-type phases in erbium-doped oxyfluoride glass ceramics
2018
In this study, novel transparent Er3+ doped glass ceramics were prepared from melt-quenched oxyfluoride glasses with general composition of Na2O-NaF-BaF2-YbF3-Al2O3-SiO2. The crystallization of fluorite (BaF2, BaF2-YbF3, NaF-BaF2-YbF3 and Na0.5-xYb0.5+xF2+2x) and distorted fluorite (rhombohedral Ba4Yb3F17 and tetragonal NaF-BaF2-YbF3) phases was analysed in glass ceramics with different BaF2 and YbF3 ratio. The phase composition and microstructure were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Intense red upconversion luminescence (UCL) was detected under near-infrared excitation resulting from three photon upconversion followed by cross-relaxation betw…
Acoustic vibrations of anisotropic nanoparticles
2009
Acoustic vibrations of nanoparticles made of materials with anisotropic elasticity and nanoparticles with non-spherical shapes are theoretically investigated using a homogeneous continuum model. Cubic, hexagonal and tetragonal symmetries of the elasticity are discussed, as are spheroidal, cuboctahedral and truncated cuboctahedral shapes. Tools are described to classify the different vibrations and for example help identify the modes having a significant low-frequency Raman scattering cross-section. Continuous evolutions of the modes starting from those of an isotropic sphere coupled with the determination of the irreducible representation of the branches permit some qualitative statements t…
Tight-Binding study of the electronic and magnetic properties of an L1_0 ordered FeCu alloy
1997
We have calculated the electronic structure of the tetragonal L1$_0$ ordered FeCu by solving self-consistently a tight-binding Hamiltonian for s, p and d electrons. We have found by total energy calculation that this structure is ferromagnetic. In addition, we have determined that the equilibrium ratio between the interlayer and the intralayer lattice parameters is 0.947.