Search results for "Perovskites"
showing 10 items of 50 documents
First principles hybrid Hartree-Fock-DFT calculations of bulk and (001) surface F centers in oxide perovskites and alkaline-earth fluorides
2020
Valuable discussions with E. A. Kotomin are gratefully acknowledged. Research contribution of R. E. and A. I. P. has been performed within the framework of the EUROfusion Enabling Research project: ENR-MFE19.ISSP-UL-02 “Advanced experimental and theoretical analysis of defect evolution and structural disordering in optical and dielectric materials for fusion applications.” The views and opinions expressed herein do not necessarily reflect those of the European Commission.
La1−xSrxCo1−yFeyO3− perovskites: Preparation, Characterization and Solar Photocatalytic Activity in gas-solid regime
2014
Solid-state mechanochemical synthesis of multinary metal halide semiconductors for optoelectronics: From powder to thin film
2020
En la última década, las perovskitas de haluro de plomo, así como otros haluros de metales múltiples, incluidas las alternativas sin plomo, han demostrado ser materiales prometedores para su uso en optoelectrónica. Por lo tanto, se buscan activamente nuevas formas de producir semiconductores de alta pureza a gran escala. Por tanto, el objetivo principal de esta tesis doctoral es el desarrollo de perovskitas y semiconductores relacionados utilizando métodos sin disolventes. Además, con la perspectiva del uso de dichos materiales en optoelectrónica a escala industrial, el foco está puesto en trabajar con materiales benignos para el desarrollo de alternativas a las perovskitas tóxicas. La sínt…
DIELECTRIC AND PIEZOELECTRIC PROPERTIES OF 0.8Na0.5 Bi0.5 TiO3-0.2BaTiO3 MODIFIED WITH SODIUM NIOBATE
2022
This work was supported by the Research Council of Lithuania (Project S-LLT-20-4). This work has been supported by Mutual Funds Taiwan–Latvia– Lithuania Cooperation Project Application LV-LT-TW/2020/10.
Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures
2022
We acknowledge the financial support from the funder—Latvian Council of Science. The funding number is: Grant No. LZP-2020/1-0345. 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 Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under Grant Agreement No. 739508, project CAMART-2.
Amplified Spontaneous Emission Properties of Solution Processed CsPbBr3 Perovskite Thin Films
2017
Metal halide perovskites are currently emerging as highly promising optoelectronic materials. It has been recently demonstrated that fully inorganic solution processed CsPbBr3 perovskite thin films show good electroluminescence properties combined with high thermal stability. In this work, we investigate in details the amplified spontaneous emission (ASE) properties of CsPbBr3 perovskite thin films, as a function of the temperature and the trap density, modified by changing the CsBr-PbBr2 precursor concentration. ASE is observed in samples from both CsBr-rich solution (low trap density) and equimolar solution (higher trap density), up to about 150 K, with a minimum threshold of 26 and 29 mu…
Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites
2018
This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.
Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces
2020
We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma
Local structure of A-atom in ABO3 perovskites studies by RMC-EXAFS
2020
The measurements of Sr K-edge XAFS were performed under the approval of Proposal No. 97G042 of Photon Factory (KEK) and partially supported by the Research Grants of Hirosaki University. This work was supported by Bruce Ravel providing data for BTO. Boby Joseph acknowledges IISc Bangalore and ICTP Trieste for financial support through the award of the IISc-ICTP fellowship.
Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites.
2014
A comprehensive theoretical investigation of the MLaNb2O7 (M = H, Li, Na, K, Rb, and Cs) series of ion-exchangeable layered perovskite is presented. These perovskites are in particular interesting in view of their potential applications as inorganic supports for the design of new hybrid inorganic-organic proton conductors. In particular, their structural and electronic properties have been investigated by periodic calculations in the framework of Density Functional Theory, using different exchange-correlation functionals. A general very good agreement with the available experimental (XRD, NPD, and EXAFS) data has been found. The structure of the protonated HLaNb2O7 form has also been furthe…