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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations
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Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations

机译：储氢金属间金属间响应Lani5和Lani4.5Co0.5：无弹性散射实验和AB Initio计算

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摘要

Electron momentum densities of intermetallic compounds LaNi5 and LaNi4.5Co0.5 using inelastic scattering of 662 keV gamma-rays are presented. To check the usefulness of different exchange and correlation potentials for such type of hydrogen storage compounds, the resulting experimental Compton profiles (CPs) have been compared with the Compton lines deduced using linear combination of atomic orbitals (LCAO) scheme. It is seen that the LCAO with HISS scheme (middle range separated hybrid approach) leads to a better agreement with the experimental CPs than other considered schemes based on LDA, GGA, SOGGA, B3LYP and short range separated hybrid HSE06. In addition, energy bands and density of states of these systems derived using LCAO and the full potential linearized augmented plane wave methods are discussed. Anisotropies in momentum densities with respect to [001] direction namely (J(001)-J(110) and J(001)-J(100)) show almost similar trend for both the intermetallics. It is noticed that the energy states corresponding to d states of Ni (2c), Ni (3 g) and Co atoms dominate near Fermi level (E-F). The Fermi surface (FS) topology and real space CPs of LaNi5 and LaNi4.5Co0.5 show non-spherical character of FS and failure of free electron theory for such intermetallics.
机译：介绍了使用662keVγ射线的非弹性散射的金属间化合物Lani5和Lani4.5Co0.5的电子动量密度。为了检查不同交换和这种类型的储氢化合物的相关电位的有用性，已经将所得的实验康普顿曲线（CPS）与使用原子轨道（LCAO）方案的线性组合推导的康普顿线进行比较。可以看出，具有Hiss方案的LCAO（中范围分离的混合方法）导致比基于LDA，GGA，SogGA，B3LYP和短范围分离的混合HSE06的其他考虑方案更好地与实验CPS一致。另外，讨论了使用LCAO导出的这些系统的能量带和密度和使用LCAO的全部电位线性化增强平面波方法。动量密度相对于[001]方向的各向异性，即（j（001）-j（110）和j（001）-j（100））显示了金属间金属间的几乎相似的趋势。注意到对应于Ni（2C），Ni（3g）和Co原子的D态的能量状态在FERMI水平附近（E-F）附近。 LANI5和LANI4.5CO0.5的FERMI表面（FS）拓扑结构和真实空间CP.5显示了这种金属间化合物的FS和自由电子理论失效的非球形特征。

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