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Electromechanical Properties of Ba(1–x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations
(ACS Publications, 2017)
An enhancement of the piezoelectric properties of lead-free materials, which allow conversion of mechanical energy into electricity, is a task of great importance and interest. Results of first-principles calculations of ...
Theoretical and Experimental Study of (Ba,Sr)TiO 3 Perovskite Solid Solutions and BaTiO 3 /SrTiO 3 Heterostructures
(American Chemical Society, 2019)
The results of experimental and theoretical ab initio study of structural and piezoelectric properties of (Ba,Sr)TiO3 perovskite solid solutions are discussed and compared. Experimentally, plate-like (Ba,Sr)TiO3 particles ...
Interface-induced enhancement of piezoelectricity in the (SrTiO 3 ) m /(BaTiO 3 ) M−m superlattice for energy harvesting applications
(Royal Society of Chemistry, 2019)
We present the results of a detailed first principles study of the piezoelectric properties of the (SrTiO3)m/(BaTiO3)M−m heterostructure using the 3D STOm/BTOM−m superlattice model. The atomic basis set, hybrid functionals ...
Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions
(Elsevier B.V., 2019)
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. ...
Water Splitting on Multifaceted SrTiO3 Nanocrystals: Calculations of Raman Vibrational Spectrum
(MDPI, 2022)
Various photocatalysts are being currently studied with the aim of increasing the photocatalytic efficiency of water splitting for production of hydrogen as a fuel and oxygen as a medical gas. A noticeable increase of ...
Modeling of the Lattice Dynamics in Strontium Titanate Films of Various Thicknesses: Raman Scattering Studies
(MDPI, 2023)
While the bulk strontium titanate (STO) crystal characteristics are relatively well known, ultrathin perovskites’ nanostructure, chemical composition, and crystallinity are quite complex and challenging to understand in ...
Dielectric behaviour of nitrogen doped perovskite SrTiO3dNd films
(Royal Society of Chemistry, 2023)
Technologically important high-permittivity dielectrics are often achieved using cationic engineering of ABO3-type perovskite para(ferro)electrics. Here, we experimentally and theoretically explore the potential of less ...