Calculation method for calculating ABO3 perovskite stable structure and performance

Abstract

The invention discloses a calculation method for calculating ABO3 perovskite stable structure and performance. The method comprises the following steps: firstly, constructing an ABO3 perovskite type material stability model for selected elements at specific positions in the periodic table of elements according to certain method steps; calculating, analyzing and comparing different ABO3 structure formation energy and phonon spectrums, wherein the stability of the structure can be obtained from the thermodynamic direction and the thermokinetic direction, and then calculating the electronic structure thereof to obtain the photoelectric basic performance of the structure. The invention provides a method for judging whether a stable perovskite structure can be formed or not, and the method comprises the following steps: selecting any element (except a radioactive element Ra) from a second main group in the periodic table of elements, and adding a + 4-valent transition metal element (defined as Zr and Ha) and an O element to form a stable perovskite ABO3 structure. If a compound with a stable perovskite structure can be formed, the general performance of the compound can be calculated and predicted through a first principle.

Description

technical field [0001] The invention belongs to the field of materials science, and in particular relates to the performance and simulation method of an ABO3 perovskite type compound. Background technique [0002] Perovskite oxide (ABO3) has a wide range of applications in optical waveguides, laser frequency doubling, piezoelectric sensors, tunable capacitors, and high-capacity storage units due to its ferroelectric, ferromagnetic, superconducting, and piezoelectric properties. application, Park et al. found that in the charge-ordered short-period LaVO3 / SrVO3 perovskite superlattice, a metastable state with a large polarization intensity can exist by adjusting the vanadium ion valence state. Fennie is looking for strong magnetoelectric coupling During the material process, it was found that the electromagnetic coupling mechanism of PbTiO3 / BiFeO3 is different, and Sonali calculated the electronic structure, chemical bond and optical properties of paraelectric BaTiO3, revealin...

AI Technical Summary

Problems solved by technology

At present, there are many calculation and prediction studies on the structure and performance of ABO3. Compared with the wide application of zirconium-based functional materials, searching domestic and foreign literature has found that there are few material theoretical studies on ABO3 structure and AZrO3 structure, especially for ZrBeO3 and ZrMgO3. There is almost no research on this structure

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