First-Principles Calculation of Spontaneous Polarization and Phase Stability in NaNO_2
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概要
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Ferroelectricity in sodium nitrite NaNO_2 has been studied from first principles. The spontaneous polarization calculated with Berry-phase theory is 0.116C/m^2, being in excellent agreement with experimental values, 0.117C/m^2 and 0.119C/m^2. In order to discuss the phase transitions, we have estimated coupling parameters J_1 and J_2 in the axial next-nearest-neighbor Ising model from total-energy and force calculations. As results, J_1 and J_2 are quite sensitive to relative displacement of NO_2 molecules. The transition temperature and a role of molecular displacement in the phase transitions are discussed in detail.
- 2002-01-15
著者
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Ishii Fumiyuki
Department Of Physical Sciences Hiroshima University
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Oguchi Tamio
Department Of Engineering Physics The University Of Electro-communications
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