WebJan 17, 2024 · Ferroelectric domain walls (DWs) of perovskite oxide materials, which can be written and erased by an external electric field, offer the possibility to dynamically manipulate phonon scattering and thermal flux behavior. Different from previous ferroelectric materials, such as BaTiO3, PbTiO3, etc., with an immutable and low Curie temperature. The Curie … WebOct 13, 2024 · Although the piezoelectric property of a BaTiO3 nanoparticle is routinely used in energy harvesting application, it can also be exploited for wireless cell stimulation and cell therapy. However, such biomedical application is rare due to limited availability of colloidal BaTiO3 nanoparticles of <100 nm hydrodynamic size with good piezocatalytic …
Density functional theory computational study of …
WebStructural, electronic, magnetic and mechanical properties of the perovskites BiFeO 3 (BFO) and BaTiO 3 (BTO) are investigated using density functional theory (DFT). Structural and mechanical parameters are calculated using generalized gradient approximation (GGA) and the results consistent with the available literature. WebDFT calculations. (a) Schematic plots of the simulated interface regions. From top to bottom: Co layer (blue spheres), FeO layer (light brown and red spheres for Fe and O, respectively) and BaTiO3 ... chronicon hellforge
(PDF) Electronic and Magnetic Properties of the BaTiO
WebMar 1, 2024 · Section snippets Brief outline of the method. The present study has been performed employing the Vienna ab initio Simulation Package (VASP) [23], [24] code, which is based on the first-principles density functional theory (DFT) approach within the generalized gradient approximation (GGA) [25] method. In this framework, the valence … WebAug 1, 2024 · a DFT Study. Irina Piyanzina 1 · Rinat Mamin 1. Received: 28 April 2024 / Accepted: 11 July 2024 ... (DFT) electronic and magnetic properties of BaTiO3/LaMnO3 interface were investigated. An ... WebNov 23, 2024 · The ab initio calculations of a heterostructure based on the ferroelectric phase of barium titanate and dielectrics lanthanum manganese (LaMnO3) or silicon (Si) are presented. We analyze structures of BaTiO3/LaMnO3 and BaTiO3/Si interfaces, investigate magnetic properties and the impact of ferroelectric polarization. The use of … chronicon golden crystals