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- W2892013989 abstract "This chapter reviews the recent progress in first-principles calculations and first-principles-derived simulations on ferroelectrics for energy applications - energy conversion and energy storage. It illustrates the basic idea of first-principles calculations and effective Hamiltonian method. Since the mid-1990s, first-principles calculations have been applied to calculate the piezoelectric constants of many ferroelectric materials, with the aim of designing high-performance piezoelectric materials. It can be expected that further first-principles calculations will be performed to guide better material selection and design of ferroelectric-photovoltaic devices in the near future. The utilization of first-principles calculation can accurately predict the height of Schottky barrier and the magnitude of depolarization field, achieving an optimum design of the photovoltaic devices. The engineering of band gap and doping effect can be readily investigated by first-principles calculations. Also noteworthy is the potential in energy applications based on the pyroelectric and electrocaloric effects of ferroelectrics." @default.
- W2892013989 created "2018-09-27" @default.
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- W2892013989 date "2018-09-08" @default.
- W2892013989 modified "2023-10-10" @default.
- W2892013989 title "First-Principles Calculations on Ferroelectrics for Energy Applications" @default.
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- W2892013989 doi "https://doi.org/10.1002/9783527807505.ch10" @default.
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