Review of Systematic Tendencies in (001), (011) and (111) Surfaces Using B3PW as Well as B3LYP Computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3, PbZrO3 and SrZrO3 Perovskites

Abstract

We performed B3PW and B3LYP computations for BaTiO3 (BTO), CaTiO3 (CTO), PbTiO3 (PTO), SrTiO3 (STO), BaZrO3 (BZO), CaZrO3 (CZO), PbZrO3 (PZO) and SrZrO3 (SZO) perovskite neutral (001) along with polar (011) as well as (111) surfaces. For the neutral AO- as well as BO2-terminated (001) surfaces, in most cases, all upper-layer atoms relax inwards, although the second-layer atoms shift outwards. On the (001) BO2-terminated surface, the second-layer metal atoms, as a rule, exhibit larger atomic relaxations than the second-layer O atoms. For most ABO3 perovskites, the (001) surface rumpling s is bigger for the AO- than BO2-terminated surfaces. In contrast, the surface energies, for both (001) terminations, are practically identical. Conversely, different (011) surface terminations exhibit quite different surface energies for the O-terminated, A-terminated and BO-terminated surfaces. Our computed ABO3 perovskite (111) surface energies are always significantly larger than the neutral (001) as well as polar (011) surface energies. Our computed ABO3 perovskite bulk B-O chemical bond covalency increases near their neutral (001) and especially polar (011) surfaces.

DFT + U accurate for strain effect and overall properties of perovskite oxide ferroelectrics and polaron

“…An ideal ab initio calculation is expected to agree with major reliable experimental properties near 0 K when quantum fluctuation is negligible, while the accurate estimation of the lattice parameters is the basis of ab initio calculations for FEs. This is almost satisfied when using appropriately chosen hybrid functionals 4,14,15,93,94 with parameters and atomic potentials (PAW potentials) selected. [4][5][6]42 However, hybrid functionals are computationally too heavy for largescale calculations.…”

Modelling Photocatalytic N2 Reduction to Ammonia: Where We Stand and Where We Are Going

“…The latter was nicely shown in determination of band gaps for various complex oxide materials, where the band gaps calculated with hybrid functionals, B3PW and B3LYP, showed an excellent agreement with experimentally determined values. [37,38] In an effort to eliminate the self-interaction error, one can use the GW method, which predicts the band gap more accurately but is computationally costly and cannot determine stresses and forces directly, limiting its use for studying the atomic structure. [26] An important consideration is the inherent limitation of DFT, which describes ground state properties.…”

Influence of the optoelectronic properties of F-MoTe2 systems under the combined action of an external electric field and biaxial tensile-compressive deformation: a first-principles study

“…In this paper, all calculations in this study were performed by first-principles density-functional theory using the Perdew-Burke-Ernzerhof (PBE) [33] approximation within the generalized gradient approximation (GGA) [34] to deal with electron-exchange correlation interactions, which is implemented through the CASTEP [35] module of the Materials-Studio software [36]. E et al performed B 3 PW and B 3 LYP calculations for the chalcocite-type neutral (001) crystalline surfaces, as well as for the (011) and (111) crystalline surfaces [37].…”