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A new method for determining parameters of the potential well of off-center atoms from EXAFS data

机译:从EXAFS数据确定偏心原子势阱参数的新方法

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A new method is proposed that makes it possible to determine the parameters of the three-dimensional (3D) multiwell potential of off-center atoms from extended X-ray absorption fine-structure (EXAFS) data. The main features of this approach are the expansion of the 3D potential of a cluster in a power series of an atomic displacement taking into account the restrictions imposed by the lattice-site symmetry and exact 3D integration of the distribution function in calculations of EXAFS spectra. The parameters of the multiwell potential for Ge atoms in the Sn1-xGexTe solid solution as functions of temperature and composition (77 less than or equal to T less than or equal to 300 K, x greater than or equal to 0.4) were obtained in the classical approximation. It is shown that the anharmonic part of the potential is highly anisotropic, and the type of ferroelectric phase transition in Sn1-xGexTe is intermediate between the displacive and order-disorder transitions. (C) 2004 MAIK "Nauka/Interperiodica".
机译:提出了一种新方法,该方法可以从扩展的X射线吸收精细结构(EXAFS)数据确定偏心原子的三维(3D)多孔势参数。该方法的主要特征是,在考虑EXAFS光谱计算中晶格对称性和分布函数的精确3D积分所带来的限制的情况下,原子位移的幂级数中簇的3D势的扩展。在Sn1-xGexTe固溶体中,Ge原子的多阱电势参数随温度和成分(77小于或等于T小于或等于300 K,x大于或等于0.4)而变化。经典近似。结果表明,势能的非谐部分是高度各向异性的,Sn1-xGexTe中铁电相变的类型介于位移和有序-无序转变之间。 (C)2004 MAIK“ Nauka / Interperiodica”。

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