Waghmare, U. V. ; Rabe, K. M. ; Krakauer, Henry ; Yu, Rici ; Wang, Cheng-Zhang (1998) Effective Hamiltonian for the ferroelectric phase transitions in KNbO3 AIP Conference Proceedings, 436 . pp. 32-42. ISSN 1551-7616
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Official URL: http://proceedings.aip.org/resource/2/apcpcs/436/1...
Related URL: http://dx.doi.org/10.1063/1.56289
Abstract
An effective Hamiltonian for the ferroelectric transitions in KNbO3 is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of "lattice Wannier functions". The detailed description provided here provides the foundation for the use of this effective Hamiltonian in classical Monte Carlo, classical molecular dynamics and quantum mechanical simulations, as well as guidance for the construction of effective Hamiltonians for related systems.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Ferroelectric Materials; Ferroelectric Transitions; Potassium Compounds; Niobium Compounds; Oxygen Compounds; Phase Transformations; Lattice Constants; Deformation; Band Structure; Density Functional Theory |
| ID Code: | 89913 |
| Deposited On: | 02 May 2012 13:22 |
| Last Modified: | 02 May 2012 13:22 |
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