T阳离子对铁电Ca2TO4 （T = Si, Ti, Mn, Ge）化合物振动性能的影响

IF 3.8 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact Pub Date : 2024-12-21 DOI:10.1016/j.chphi.2024.100804

Neenu Saini , Ruby Jindal , Archana Tripathi , Harleen Kaur , Raminder Kaur

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引用次数: 0

摘要

采用正坐标法分析了具有D174h对称性且属于Z = 2的空间群139的I4/mmm相的单层四方Ca2TO4 （T = Si, Ti, Mn, Ge）化合物的拉曼和红外声子。Ca2TO4 （T = Si, Ti, Mn, Ge）化合物是Ruddlesden-Popper （RP）系列的第一个成员，表示为Can+1TO3n+1 (T = Si, Ti, Mn, Ge), n = 1。为了分析I4/mmm相中Ca2TO4 （T = Si, Ti, Mn, Ge）化合物的光学声子，在理论计算中加入了9个短程力常数（SRFC）。利用Wilson的gf矩阵方法确定了Ca2TO4 （T = Si, Ti, Mn, Ge）化合物的光学振动模式分配，并与相似结构特征的数据进行了交叉参考。分析还包括研究阳离子-T （T = Si, Ti, Mn, Ge）的交换如何影响在单层四方结构中同构化合物Ca2TO4 （T = Si, Ti, Mn, Ge）的晶格动力学。在本分析中，比较了区中心的振动模式、力常数和键长，以评估阳离子交换的影响。主要受T原子（T = Si, Ti, Mn, Ge）影响的频率随原子序数的变化呈现出明显的特征，强调了T原子（T = Si, Ti, Mn, Ge）尺寸对Ca2TO4 （T = Si, Ti, Mn, Ge）化合物振动特性的深刻影响。分析了Ca2TO4 （T = Si, Ge）和Ca2TO4 （T = Ti, Mn）之间的力常数变化，揭示了T原子不同轨道设置的差异。此外，对于Ruddlesden-Popper相Ca2TO4 （T = Si, Ti, Mn, Ge）中的每个正态模态，势能分布（PED）的检查揭示了短程力常数对计算的振动模态的重要影响，从而更深入地了解了它们的行为和相互作用。

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Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds

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Influence of T cation on the vibrational properties of ferroelectric Ca2TO4 (T = Si, Ti, Mn, Ge) compounds

The analysis of Raman and Infrared (IR) phonons in monolayered tetragonal Ca₂TO₄ (T = Si, Ti, Mn, Ge) compounds, which exhibit

D_{17}^{4 h}

symmetry and belong to the I4/mmm phase of space group 139 with Z = 2, has been conducted using normal coordinates. The Ca₂TO₄ (T = Si, Ti, Mn, Ge) compounds are the first members of the Ruddlesden-Popper (RP) series denoted as Ca_n+1TO_3n+1 (T = Si, Ti, Mn, Ge) with n = 1. Nine Short-Range Force Constants (SRFC) have been included in theoretical calculations to analyze the optical phonons of Ca₂TO₄ (T = Si, Ti, Mn, Ge) compounds within the I4/mmm phase. The assignments of optical vibrational modes in Ca₂TO₄ (T = Si, Ti, Mn, Ge) compounds have been determined using Wilson's GF-Matrix Method and cross-referenced with data obtained from similar structural characteristics. The analysis also involved studying how the exchange of cation-T (T = Si, Ti, Mn, Ge) impacts the lattice dynamics of the isostructural compounds Ca₂TO₄ (T = Si, Ti, Mn, Ge) in the context of monolayered tetragonal structures. In this analysis, a comparison has been made between the vibrational modes at the Zone Center, the force constants, and bond lengths to assess the influence of the cation exchange. The frequencies predominantly influenced by the T-atoms (T = Si, Ti, Mn, Ge) exhibit distinctive characteristics that vary with atomic number, underscoring the profound impact of T-atoms (T = Si, Ti, Mn, Ge) size on vibrational properties of Ca₂TO₄ (T = Si, Ti, Mn, Ge) compounds. The analysis of force constant variations between Ca₂TO₄ (T = Si, Ge) and Ca₂TO₄ (T = Ti, Mn) revealed differences attributed to the distinctive orbital setups of the T-atoms. Furthermore, for each normal mode in the Ruddlesden-Popper phase Ca₂TO₄ (T = Si, Ti, Mn, Ge), the examination of Potential Energy Distribution (PED) sheds light on the significant impact exerted by Short-Range Force Constants on the calculated vibrational modes, providing a deeper understanding of their behavior and interactions.

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来源期刊

Chemical Physics Impact Materials Science-Materials Science (miscellaneous)

CiteScore

2.60

自引率

0.00%

发文量

审稿时长

46 days