Determination of ground-state and low-energy structures of perovskite superlattices from first principles

Article

关键词: CRYSTAL-STRUCTURE PREDICTION;    ELECTRON-GAS;    THIN-FILMS;    PHASE;    1ST-PRINCIPLES;    DYNAMICS;   

DOI  :  10.1103/PhysRevB.89.214108

来源: SCIE

【 摘 要 】

In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient method to determine the ground-state and low-energy alternative structures of superlattices. A method based on a simple strategy-to generate starting structures based on low-energy structures of the constituent compounds, which are then optimized via structural relaxation calculations-is proposed. This stacking method is demonstrated on the 2:2 PbTiO3/SrTiO3 superlattice, which has been the subject of recent experimental and theoretical interest. Considerations relevant to wider use of the method are discussed.

【 授权许可】

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