期刊
PHYSICAL REVIEW B
卷 80, 期 24, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.241103
关键词
Berry phase; density functional theory; dielectric polarisation; electric fields; ferroelectric materials; lanthanum compounds; strontium compounds; superlattices
资金
- ONR [N00014-05-10054]
In the framework of the modern theory of polarization, we rigorously establish the microscopic nature of the electric displacement field D. In particular, we show that the longitudinal component of D is preserved at a coherent and insulating interface. To motivate and elucidate our derivation, we use the example of LAO/STO interfaces and superlattices, where the validity of the above conservation law is not immediately obvious. Our results generalize the locality principle of constrained-D density-functional theory to the first-principles modeling of charge-mismatched systems.
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