Lattice Dynamics Of Eu From Nuclear Inelastic Scattering And First-principles Calculations

Svetoslav Stankov; Przemyslaw Piekarz; Andrzej M. Oles; Krzysztof Parlinski; Rudolf Rueffer

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Lattice Dynamics Of Eu From Nuclear Inelastic Scattering And First-principles Calculations

机译：Eu原子核弹性散射的晶格动力学和第一性原理计算

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We report on combined determination of the density of phonon slates of an epitaxial Eu metallic single crystal by in situ ~(151)Eu nuclear inelastic scattering and by first-principles phonon calculations. Thermodynamic (specific heat and vibrational entropy) and elastic (mean atomic displacement, mean force constant, and sound velocity) properties of Eu were obtained. The very good agreement between the experiment and theory indicates that in general, the lattice dynamics of the 4f metals can be reliably investigated by the ab initio approach applying the direct method.

机译：我们报告了通过原位〜（151）Eu核非弹性散射和第一性原理声子计算联合确定外延Eu金属单晶的声子板岩密度的方法。获得了Eu的热力学（比热和振动熵）和弹性（平均原子位移，平均力常数和声速）特性。实验与理论之间的良好一致性表明，一般而言，采用直接方法的从头算方法可以可靠地研究4f金属的晶格动力学。

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来源
《Physical review》 |2008年第18期|5-8|共4页
作者
Svetoslav Stankov; Przemyslaw Piekarz; Andrzej M. Oles; Krzysztof Parlinski; Rudolf Rueffer;
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正文语种 eng
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phonons in crystal lattices; rare earth metals and alloys; moesbauer effect; other gamma-ray spectroscopy;

机译：晶格中的声子;稀土金属和合金;穆斯堡尔效应;其他γ射线光谱学;

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1. Lattice dynamics and thermal expansion behavior in the metal cyanides MCN (M = Cu, Ag, Au): Neutron inelastic scattering and first-principles calculations [J] . M. K. Gupta, Baltej Singh, R. Mittal, Physical Review. B, Condensed Matter . 2016,第13期

机译：金属氰化物MCN（M = Cu，Ag，Au）中的晶格动力学和热膨胀行为：中子非弹性散射和第一性原理计算
2. Lattice dynamics and thermal expansion behavior in the metal cyanides MCN (M = Cu, Ag, Au): Neutron inelastic scattering and first-principles calculations [J] . Gupta M. K., Singh Baltej, Mittal R., Physical review, B . 2016,第13期

机译：金属氰化物MCN（M = Cu，Ag，Au）中的晶格动力学和热膨胀行为：中子非弹性散射和第一性原理计算
3. Lattice dynamics of metal-organic frameworks: Neutron inelastic scattering and first-principles calculations [J] . W. Zhou, T. Yildirim Physical review. B, Condensed Matter And Materials Physics . 2006,第18期

机译：金属有机骨架的晶格动力学：中子非弹性散射和第一性原理计算
4. Vibrational dynamics of a trinuclear oxo-bridged iron complex as studied by nuclear inelastic scattering, Mossbauer spectroscopy and DFT calculations [C] . S Rajagopalan, T Asthalter, V Rabe, International conference on applications of the mossbauer effect;ICAME 2009 . 2009

机译：通过核非弹性散射，Mossbauer光谱和DFT计算研究了三核氧桥联铁配合物的振动动力学
5. Vibrational Spectroscopy of Complex Materials: First-principles Calculations and Inelastic Neutron Scattering Study [D] . ?Zhang, Jiayong 2020

机译：复杂材料的振动光谱：第一原理计算和无弹性中子散射研究
6. Anomalous Lattice Dynamics in AgC4N3: Insights From Inelastic Neutron Scattering and Density Functional Calculations [O] . Baltej Singh, Mayanak K. Gupta, Ranjan Mittal, 2018

机译：AgC4N3中的异常晶格动力学：非弹性中子散射和密度泛函计算的见解
7. Lattice Dynamics of Metal-Organic Frameworks: Neutron Inelastic Scattering and First-Principles Calculations [O] . Zhou, Wei, Yildirim, Taner 2006

机译：金属有机骨架的晶格动力学：中子非弹性散射和第一性原理计算

Lattice Dynamics Of Eu From Nuclear Inelastic Scattering And First-principles Calculations

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