研究目的
Investigating the spontaneous polarizations (PS’s) of BaTiO3 and SrTiO3 under various conditions using different exchange-correlation functionals to uncover accurate simple analytical formulas of PS of SrTiO3-BaTiO3 system expressed by ion positions.
研究成果
The study successfully uncovered accurate simple analytical formulas of PS of SrTiO3-BaTiO3 system expressed by ion positions. The formulas were validated through application to experiments and ab initio calculations, demonstrating their accuracy and potential applicability to other materials.
研究不足
The study is limited to BaTiO3 and SrTiO3, and the formulas derived may not be applicable to other materials without further validation. The accuracy of the formulas is dependent on the accuracy of the ion positions provided by experiments.
1：Experimental Design and Method Selection:
Ab initio calculations using different exchange-correlation functionals were performed to study the spontaneous polarizations (PS’s) of BaTiO3 and SrTiO3 under various conditions.
2：Sample Selection and Data Sources:
The study focused on BaTiO3 and SrTiO3, with data derived from ab initio calculations.
3：List of Experimental Equipment and Materials:
The calculations were performed using the projector augmented wave (PAW) method as implemented in the Vienna ab-initio simulation package (Vasp) with a plane wave energy cutoff of 650 eV.
4：Experimental Procedures and Operational Workflow:
Geometry was fully relaxed under the constraint of fixed values of the a-axis lattice constant. After the geometry relaxations, all the calculated forces were always less than
5：001 eV/?. Data Analysis Methods:
The correlations between theoretical PS and theoretical crystallographic properties were used to identify the primary crystallographic property responsible for PS.
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