First-principles study on the structure and elasticity of LaNi5 and LaNi4.25Al0.75

Zhang, Chuanyu; Gao, Tao; Zhang, Yunguang; Zhou, Jingjing; Tang, Lin

doi:10.1016/j.jallcom.2006.08.263

Cited by 14 publications

(3 citation statements)

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“…Szajek et al [14][15][16][17] have discussed the electronic and electrochemical properties of the LaNi 5 , LaNiAl and LaNiAlCo systems. Zhang et al [18] have discussed the structural and elastic properties of LaNi 5 and substituted derivatives viz. LaNi 4.25 Al 0.75 by means of FP-LAPW method within generalized gradient approximation (GGA).…”

Section: Introductionmentioning

confidence: 99%

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

et al. 2020

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Electron momentum densities of intermetallic compounds LaNi5 and LaNi4.5Co0.5 using inelastic scattering of 662 keV γ-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 (J001−J110 and J001–J100) 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 (EF). 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.

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Section: Introductionmentioning

confidence: 99%

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

et al. 2020

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“…Our results are found to be much more precise than those obtained by Hector et al [23] and Tatsumi et al, [24] even more precise than Zhang et al (maximum relative error is 2.8%). [22] C 11 and C 33 are resistances to tensile or compressive deformation along the a-and c-axes. C 33 value is large so that the deformation is easier in directions normal to the c-axis than along it.…”

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confidence: 99%

“…* Derived from the calculated elastic constants for LaNi 5 . [22] LaNi 5 C 11 190.0(expt) [21] 192.7 [22] 179.0 [23] 218.0 [24] 191.0 (calc) [21] c = 0.3991 nm(calc) c = 2.29(calc) c = 2.34(expt) [21] a Derived from the calculated elastic constants for LaNi 5 . [22] From Table 2, we can find that all the elastic constants and bulk modulus increase monotonously when the pressure is enhanced.…”

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First-Principles Calculations of Elastic Properties of LaNi ₅ Compound

Dong

Zhang

et al. 2008

Chinese Phys. Lett.

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The equilibrium lattice constants, temperature dependence of bulk modulus, the pressure dependence of the normalized volume V /V0, elastic constants Cij and bulk modulus of LaNi5 crystal are obtained using the firstprinciples plane-wave pseudopotential method in the GGA-PBE generalized gradient approximation as well as the quasi-harmonic Debye model. We analyse the relationship between bulk modulus and temperature up to 1000 K and obtain the relationship between bulk modulus B and pressure at different temperatures. It is found that the bulk modulus B increases monotonously with increasing pressure. Moreover, the pressure dependences of Debye temperatures and the pressure derivatives of lattice constants are also successfully obtained. The calculated results are in agreement with the experimental data and the other theoretical results.

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First‐Principles Study on the Structure and Elasticity of LaNi₅ and LaNi_4.25Al_0.75.

et al. 2007

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First-principles study on the structure and elasticity of LaNi5 and LaNi4.25Al0.75

Cited by 14 publications

References 42 publications

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

Electronic response of hydrogen storage intermetallics LaNi₅ and LaNi_4.5Co_0.5: inelastic scattering experiment and ab initio calculations

First-Principles Calculations of Elastic Properties of LaNi ₅ Compound

First‐Principles Study on the Structure and Elasticity of LaNi₅ and LaNi_4.25Al_0.75.

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First-principles study on the structure and elasticity of LaNi5 and LaNi4.25Al0.75

Cited by 14 publications

References 42 publications

Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations

Electronic response of hydrogen storage intermetallics LaNi5 and LaNi4.5Co0.5: inelastic scattering experiment and ab initio calculations

First-Principles Calculations of Elastic Properties of LaNi 5 Compound