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首页> 外文期刊>Journal of Physics. Condensed Matter >Lattice dynamics of orthorhombic perovskite yttrium manganite, YMnO_3
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Lattice dynamics of orthorhombic perovskite yttrium manganite, YMnO_3

机译：正交晶钙钛矿钇锰矿YMnO_3的晶格动力学

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摘要

The lattice dynamics of yttrium manganite (YMnO3) has been investigated by means of a shellmodel with pair-wise interionic interaction potential. The experimental data of crystal structureand Raman and infrared frequencies compare well with the lattice dynamical calculations. Thephonon dispersion curves found along three high symmetry directions and the density of statesof YMnO3 have also been calculated from this model. The computed phonon density of statesis used to derive the macroscopic thermodynamic quantities like the Debye temperature andspecific heat. The crystal structure data computed from this model are in good agreement withthe available experimental data measured by neutron powder diffraction. We have made acomparative study of the structures derived from the potential model calculations for bothLaMnO3 and YMnO3. Symmetry vectors obtained through group theoretical analysis at thezone centre point were employed to classify the phonon frequencies obtained into theirirreducible representations. The computed Raman and infrared frequencies have shown goodagreement with the measured data.
机译：通过具有成对的离子相互作用势的壳模型研究了钇锰（YMnO3）的晶格动力学。晶体结构，拉曼和红外频率的实验数据与晶格动力学计算结果比较吻合。该模型还计算了沿三个高对称方向发现的声子色散曲线和YMnO3的态密度。计算出来的状态子的声子密度用于导出宏观热力学量，例如德拜温度和比热。由该模型计算得到的晶体结构数据与通过中子粉末衍射测得的可用实验数据非常吻合。我们对LaMnO3和YMnO3的潜在模型计算得出的结构进行了比较研究。通过群理论分析在区域中心点获得的对称矢量被用于将获得的声子频率分类为它们的不可约表示。计算得出的拉曼和红外频率与测量数据显示出良好的一致性。

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