First principles calculations of (La,Mg)(2)Ni-7 hydrides

Crivello Jean-Claude; Gupta Michele; Latroche Michel

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First principles calculations of (La,Mg)(2)Ni-7 hydrides

机译：（La，Mg）（2）Ni-7氢化物的第一性原理计算

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摘要

Between interstitial metal hydrides, such as LaNi5H6, and ionic complex such as Mg2NiH4, a large family of (La,Mg)-Ni hydrides exists, exhibiting intermediate electronic properties. Using first principles calculations, a systematic investigation of the electronic properties of these (La,Mg)NiyHx hydrides was performed.

机译：在间隙金属氢化物（例如LaNi5H6）和离子配合物（例如Mg2NiH4）之间，存在大量的（La，Mg）-Ni氢化物，表现出中等的电子性能。使用第一原理计算，对这些（La，Mg）NiyHx氢化物的电子性质进行了系统研究。

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《Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics》 |2015年第1期|共4页
作者
Crivello Jean-Claude; Gupta Michele; Latroche Michel;
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正文语种 eng
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关键词
La-Mg-Ni; Intermetallic; Hydride; DFT; Interstitial site;

机译：La-Mg-Ni;金属间化合物;氢化物;DFT;间隙位置;

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1. First principles calculations of (La,Mg)(2)Ni-7 hydrides [J] . Crivello Jean-Claude, Gupta Michele, Latroche Michel Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2015,第Suppla1期

机译：（La，Mg）（2）Ni-7氢化物的第一性原理计算
2. Electron-Phonon Coupling in Luminescent Europium-Doped Hydride Perovskites Studied by Luminescence Spectroscopy, Inelastic Neutron Scattering, and First-Principles Calculations [J] . Lefevre Gauthier, Herfurth Alexander, Kohlmann Holger, The journal of physical chemistry, C. Nanomaterials and interfaces . 2018,第19期

机译：通过发光光谱，无弹性中子散射和第一原理计算研究的发光铕掺杂氢化物钙酯的电子 - 声子耦合
3. The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations [J] . Xing-Qiu Chen, C.L. Fu, James R. Morris Intermetallics . 2010,第5期

机译：通过第一性原理计算得出Ti-Pd金属间化合物和相关氢化物的电子，弹性和结构性质
4. Lattice contraction of cerium hydrides from first-principles LDA + U calculations [C] . B.Y.Ao, X.L.Wang, P.Shi, International conference of molecular simulations and applied informatics technologies . 2012

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7. First-principles calculations of phonon frequencies, lifetimes, and spectral functions from weak to strong anharmonicity: The example of palladium hydrides [O] . Paulatto, Lorenzo, Errea, Ion, Calandra, Matteo, 2015

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First principles calculations of (La,Mg)(2)Ni-7 hydrides

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