Molecular Dynamics Simulation of Ferroelectric Phase Transition in Monoclinic K_2ZnBr_4
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概要
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The ferroelectric transition in the monoclinic K_2ZnBr_4 was studied by the molecular dynamics (MD) simulation. Wave-vector dependence of the mode-coupling constant along the c axis is determined in the paraelectric phase for the transverse optic (TO) and librational (TL) modes which have the A_u- and B_g-symmetries at the zone center, respectively. The coupling constant takes a maximum at the zone center, showing that there exists strong correlation between the A_u and B_g modes. Dispersion relations of the TO and TL modes are determined along the c axis in the paraelectric phase. The frequency of the TO mode decreases toward the zone center from the zone boundary. The TL mode shows also a similar behavior but the dispersion is very small compared to the TO mode. The B_g mode keeps its frequency almost invariant over the both paraelectric and ferroelectric phases. In contrast, the frequency of the A_u mode decreases fairly as temperature approaches the transition point.
- 社団法人日本物理学会の論文
- 2003-11-15
著者
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MACHIDA Mitsuo
Department of Physics, Kyushu University
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Machida Mitsuo
Department Of Physics Kyushu University
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Machida Mitsuo
Department Of Chemistry And Physics Condensed Matter Kyosho University
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