2009年10月19日 · In this paper, a novel lattice constant prediction model based on valence electron and ionic radii is proposed. This enables us to achieve improved prediction performance of the lattice constant of structurally known perovskites.

2006年7月1日 · In this study, we will collect all possible lattice constant data for ideal perovskites, including oxides and halides, and determine the atomic properties that are significantly correlated to the lattice constants. Finally, we build an empirical model for the prediction of lattice constant of new compounds from the radius of ions.

2021年7月1日 · As a data-driven method, we construct a model using the Gaussian process regressions in order to make predictions of the lattice constants of cubic perovskite A B X 3. The model uses readily-available parameters of constituting elements and presents the statistical relationship among the ionic radii, the valence electrons number, and the ...

The constant, t, is known as the tolerance factor and can be used as a measure of the degree of distortion of a perovskite from ideal cubic. Therefore, the closer to

2021年7月15日 · To obtain the lattice constant of cubic perovskites without going through experimental efforts such as synthesis and measurements, we construct a model based on Gaussian process regressions for cubic perovskite lattice constant predictions. The model utilizes the number of valence electrons as well as ionic radii of alloying elements as predictors.

2020年9月15日 · In this work, a Gaussian process regression (GPR) model is developed to elucidate the statistical relationship among ionic radii, electronegativities, oxidation states, and lattice constants for cubic perovskite A 22+ BB′O 6 compounds. A total of 147 samples with lattice constants ranging from 7.700 Å to 8.890 Å are explored.

2022年11月3日 · Perovskite materials have high potential for the renewable energy sources such as solar PV cells, fuel cells, etc. Different structural distortions such as crystal structure and lattice parameters have a critical impact on the determination of the perovskite’s structure strength, stability, and overall performance of the materials in the ...

2020年8月30日 · In this study, we develop the Gaussian process regression (GPR) model to shed light on the relationship among ionic radii, electronegativities, and lattice constants for cubic perovskite \ (A_ {2}XY_ {6}\) compounds. A total of 79 samples with lattice constants ranging from 8.109 to 11.790 \ (\mathring {\rm A}\) are examined.

2024年11月28日 · Correlative models for the deviation in modified tolerance factor (Δ t′) were derived for each system, and a general model which is capable of predicting the pseudocubic lattice constants of such perovskites based solely on published ionic-radii data developed.

Find more information on the Altmetric Attention Score and how the score is calculated. This Letter describes the use of deep learning methods on Hirshfeld surface representations of crystal structure, as an automated means of predicting lattice parameters in cubic inorganic perovskites.