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arXiv 1310.7617cond-mat.str-elcond-mat.mtrl-sci
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体相EuTiO3的晶格不稳定性

Lattice instabilities in bulk EuTiO3

D. Bessas, K. Z. Rushchanskii, M. Kachlik, S. Disch, O. Gourdon, J. Bednarcik, K. Maca, I. Sergueev, S. Kamba, M. Ležaíc, R. P. Hermann

摘要:

相纯度和散装EuTiO 3的晶格动力学进行了研究,微观上,使用X射线和中子衍射,151-Eu-Mössbauer光谱,和151-Eu核非弹性散射,宏观上使用量热法,共振超声光谱,和磁力。此外,我们的调查证实了从头算理论研究。钙钛矿对称性Pm-3 m在布里渊区的M点和R点处是不稳定的。当结构在对称性之一中弛豫时,晶格不稳定性被提升:I4/mcm,Imma,R-3c,相对弛豫能量约为-25 meV。精密相分析证实了我们陶瓷的相纯度。一个突出的峰在11.5毫电子伏的声子态的Eu特定密度可以建模在所有候选人的对称性。在室温附近加热时的硬化指示类似于在SrTiO 3中观察到的相变,然而,尽管先前的研究报道了结构相变至四氢呋喃I4/mcm相,但是我们的详细样品纯度分析和使用互补技术的彻底结构研究没有证实直接的相变。相反,在相同的温度范围内,观察到Eu离域,这可能解释晶格动力学不稳定性。

英文摘要:

The phase purity and the lattice dynamics in bulk EuTiO3 were investigated both microscopically, using X-ray and neutron diffraction, 151-Eu-Mössbauer spectroscopy, and 151-Eu nuclear inelastic scattering, and macroscopically using calorimetry, resonant ultrasound spectroscopy, and magnetometry. Furthermore, our investigations were corroborated by ab initio theoretical studies. The perovskite symmetry, Pm-3m, is unstable at the M- and R- points of the Brillouin zone. The lattice instabilities are lifted when the structure relaxes in one of the symmetries: I4/mcm, Imma, R-3c with relative relaxation energy around -25 meV. Intimate phase analysis confirmed phase purity of our ceramics. A prominent peak in the Eu specific density of phonon states at 11.5 meV can be modelled in all candidate symmetries. A stiffening on heating around room temperature is indicative of a phase transition similar to the one observed in SrTiO3, however, although previous studies reported the structural phase transition to tetragonal I4/mcm phase our detailed sample purity analysis and thorough structural studies using complementary techniques did not confirm a direct phase transition. Instead, in the same temperature range, Eu delocalization is observed which might explain the lattice dynamical instabilities.

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