Structural and mechanical properties of alkali hydrides investigated by the first-principles calculations and principal component analysis

Settouti, Nadera; Aourag, H.

doi:10.1016/j.solidstatesciences.2016.05.006

Cited by 6 publications

(5 citation statements)

References 56 publications

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“…The a 0 , calculated for both LiH and NaH from WC-GGA, agrees quite well with those reported in [22,23]. The same remark can be drawn for the bulk modulus B 0 , which agrees within a few percent with other experimental or theoretical values [22,[24][25][26]. The formation energy is an important thermodynamic quantity that permits one to characterize and classify hydrogen storage materials.…”

Section: Resultssupporting

confidence: 86%

“…The WC-GGA lattice parameter in this study is generally closer to the experiment than those of the GGA or LDA approaches [27][28][29]. The a 0 , calculated for both LiH and NaH from WC-GGA, agrees quite well with those reported in [22,23]. The same remark can be drawn for the bulk modulus B 0 , which agrees within a few percent with other experimental or theoretical values [22,[24][25][26].…”

Section: Resultssupporting

confidence: 85%

“…According to Figure 1, the valence band maxima and the conduction band minima are located at the same high symmetry point X in the Brillouin zone. The band gaps of these materials are direct in nature, agreeing with the results of [22]. The fundamental difference between the band structures arises from the magnitude of their fundamental energy band gap, which differs from one band structure to another.…”

Section: Resultssupporting

confidence: 83%

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DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

Iliass

Ziani

Gueddim

et al. 2022

Eng. Technol. Appl. Sci. Res.

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This paper presents ab initio calculations within the Density Functional Theory (DFT) for the structural and optoelectronic properties of the alkali metal hydrides LiH and NaH in rocksalt structure (B1). This study used the Generalized Gradient Approximation (GGA) of Wu-Cohen to consider the electronic exchange and correlation interactions. In addition, the Tran-Blaha modified Becke-Johnson exchange potential was used with the GGA approach (GGA-TBmBJ) to calculate the band structure with high accuracy. The structural properties, namely the lattice parameter, the bulk modulus, and the pressure derivative of the bulk modulus were determined and found to be generally in good agreement with other research findings. Furthermore, the energy band gaps, the Density Of States (DOS), the static and high-frequency dielectric constant, along the refractive index were addressed and analyzed. These results could be useful for hydrogen storage purposes.

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Section: Resultssupporting

confidence: 86%

Section: Resultssupporting

confidence: 85%

Section: Resultssupporting

confidence: 83%

See 1 more Smart Citation

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

Iliass

Ziani

Gueddim

et al. 2022

Eng. Technol. Appl. Sci. Res.

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“…The obtained results for the calculations by first principle calculations are compared also with the alkaline earth metal (BeH 2 , CaH 2, MgH 2 , BaH 2 and SrH 2 ) hydride. In this work, a method of principle component analysis (PCA) is also discussed [17]. The approach of FP-LAPW method for calculating the electronic structure, optimization of volume, bulk modulus, elastic constant and frequencies of the transversal optical vibration has been utilized for the different alkali metal hydride compounds.…”

Section: Introductionmentioning

confidence: 99%

“…So these alkali metals hydrides have also some importance as it helps to understand the hydrogen properties in terms of storage enhancement. Not only the dense population of hydrogen atoms, but also the metal hydrides with lightweight are very much suitable for transport industries [17]. All those above study has been carried out with the help of computational study.…”

Section: Introductionmentioning

confidence: 99%

High-Pressure Structural Phase Transition of Alkali Hydride Compounds: An Ab Initio Study

Majumdar

Munjal

2021

Springer Proceedings in Materials

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The present work is contributed basically to the topic on the investigation of structural properties of alkali hydride compounds XH (X=K, Rb, Cs) using the first principle total energy calculations within linear combination of atomics orbital method. The work is basically built up using density functional theory or DFT with the coordination of CRYSTAL coding. The hybrid scheme B3LYP is used for making the Kohn-Sham Hamiltonian. We are taking the compounds XH (X=K, Rb, Cs) and investigated that there is occurrence of phase transition from B1 to B2. And with the help of the Birch-Murnaghan formula, the investigation of the important parameter of structural property that is the bulk modulus has been calculated.

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Synthesis and characterization of reinforced hybrid porous beads: Application to the adsorption of malachite green in aqueous solution

Chabane

Cheknane

Zermane

et al. 2017

Chemical Engineering Research and Design

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Structural and mechanical properties of alkali hydrides investigated by the first-principles calculations and principal component analysis

Cited by 6 publications

References 56 publications

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

DFT Investigation of the Structual and Optoelectronic Properties of Alkali Metal Hydrides MH (M=Li, Na)

High-Pressure Structural Phase Transition of Alkali Hydride Compounds: An Ab Initio Study

Synthesis and characterization of reinforced hybrid porous beads: Application to the adsorption of malachite green in aqueous solution

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