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】
Free