A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

Shabbir, Huma; Usman, Muhammad; Rehman, Jalil Ur; Pan, Douxing; Ali, Syed Mansoor; Alotaibi, Rajeh

doi:10.1007/s10825-024-02217-x

J Comput Electron

2024

DOI: 10.1007/s10825-024-02217-x

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A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

Huma Shabbir,

Muhammad Usman,

Jalil Ur Rehman

et al.

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A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

Zaman,

Khan,

Ismail

et al. 2024

Zeitschrift Für Naturforschung A

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These days, researchers are digging deep into the Zintl family of chemicals to uncover its many useful physical characteristics. Using a first-principles approach, this study investigates novel Zintl family XZn2Si2 (X = Ca, Sr, Ba) compounds for their different properties. The structural and electrical properties are represented by PBE-GGA and TB-mBJ potentials, respectively. The equilibrium structural parameters, which change with ionic radii, are obtained by optimization. The computations of the elastic constants confirmed the mechanical stability of the compounds. Elastic moduli, melting temperature, hardness, Debye temperature and acoustic properties are widely described. The compounds’ elastic anisotropy also discussed and extensively. The three compounds’ metallic origin was disclosed by their band structures. Chemicals exhibiting a high degree of valence band p-d hybridization. The compounds exhibit a combination of ionic and covalent bonding. In order to study the interaction between light and matter, the optical reflectivity, optical conductivity, and absorption coefficient are computed. In contrast to other compounds, CaZn2Si2 exhibits n-type transport. Among the compounds, CaZn2Si2 has the best figure of merit and may find use in thermoelectric devices.

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A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

Zaman,

Khan,

Ismail

et al. 2024

Zeitschrift Für Naturforschung A

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show abstract

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A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

Cited by 1 publication

References 67 publications

A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

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A DFT investigation of Sc-based perovskite-type hydrides XScH3 (X = K, Na) for hydrogen storage application

Cited by 1 publication

References 67 publications

A first-principles investigation of XZn2Si2 (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

A first-principles investigation of XZn2Si2 (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

Contact Info

Product

Resources

About

A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties

A first-principles investigation of XZn₂Si₂ (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties