Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures

Article

关键词: EWALD-TYPE SUMMATION;    ELECTROSTATIC INTERACTIONS;    COMPUTER-SIMULATIONS;    PHASE-TRANSITIONS;    FILMS;   

DOI  :  10.1103/PhysRevB.72.140102

来源: SCIE

【 摘 要 】

An atomistic approach allowing an accurate and efficient treatment of depolarizing energy and field in any low-dimensional ferroelectric structure is developed. Application of this approach demonstrates the limits of the widely used continuum model (even) for simple test cases. Moreover, implementation of this approach within a first-principles-based model reveals an unusual phase transition-from a state exhibiting a spontaneous polarization to a phase associated with a toroid moment of polarization-in a ferroelectric nanodot for a critical value of the depolarizing field.

【 授权许可】

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