WebJun 1, 2015 · We present a first-principles study of BaTiO 3 /SrTiO 3 (001) interfaces taking into account non-stoichiometric compositions. By means of hybrid … 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 …
2024CASTEP发表文章汇总.docx-原创力文档
WebApr 20, 2024 · We performed, to the best of our knowledge, the world’s first first-principles calculations for the WO2-terminated cubic WO3 (001) surface and analyzed the systematic trends in the WO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) surface ab initio calculations. According to our first principles calculations, all WO2 or TiO2-terminated … 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 … how data analytics help an organization
Influence of the Hydride Content on the Local Structure
WebAug 27, 2024 · Structural, electronic, magnetic and mechanical properties of the perovskites BiFeO 3 (BFO) and BaTiO 3 (BTO) are investigated using density functional theory … 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 … Webexperimental samples, BaTiO3 powder and those doped with different amount of Fe, which can give the perfect average value. The X-ray diffraction pattern was shown in Fig.1. Fig. 1 X-ray diffraction patterns of different Fe doping BaTiO3 Secondly, we conducted the self-consistent calculation, and tetragonal phase is known how many px is 3.5 inches