Garg Shaveen, Sinha M M, Gupta H C
Department of Physics, Sant Longowal Institute of Engineering and Technology, Longowal 148106, India.
Department of Physics, Sant Longowal Institute of Engineering and Technology, Longowal 148106, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Sep 15;130:76-82. doi: 10.1016/j.saa.2014.03.071. Epub 2014 Apr 1.
We have applied short range force constant model and used normal coordinate analysis based on G-F matrix method in investigating for Raman and infrared modes in Te doped Bi1-xTa1-xTe2xO4; 0<or=x<or=0.2 in its orthorhombic phase. The zone centre phonons calculations is made by using six stretching and seven bending force constants in its orthorhombic phase having space group Pnna with four formula units. All zone centre modes have been assigned in this calculation for the first time. The calculated Raman and infrared wave numbers agree satisfactorily with the available experimental results. The significant contribution of each force constant towards calculated Raman and infrared wave numbers has also been made through investigating the potential energy distribution. The Te-atom is present in equal amount at Bi and Ta site in this compound. The role of tellurium atom is exhibiting one mode behaviour in the ternary compound Bi1-xTa1-xTe2xO4 (0<or=x<or=0.2).
我们应用短程力常数模型,并基于G-F矩阵法使用简正坐标分析来研究Te掺杂的Bi1-xTa1-xTe2xO4(0≤x≤0.2)在其正交相中的拉曼和红外模式。通过使用具有空间群Pnna且包含四个化学式单元的正交相中的六个伸缩力常数和七个弯曲力常数,进行了区中心声子计算。在该计算中,首次对所有区中心模式进行了归属。计算得到的拉曼和红外波数与现有的实验结果吻合良好。通过研究势能分布,还确定了每个力常数对计算得到的拉曼和红外波数的显著贡献。在该化合物中,Te原子在Bi和Ta位点的含量相等。碲原子在三元化合物Bi1-xTa1-xTe2xO4(0≤x≤0.2)中表现出单模行为。