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

K. M. Zaman,

Abbas Khan, Muhammad Ismail

et al.

Zeitschrift für Naturforschung A, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 9, 2024

Abstract 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 XZn 2 Si (X = Ca, Sr, Ba) compounds for their different properties. The structural and electrical properties represented by PBE-GGA TB-mBJ potentials, respectively. equilibrium parameters, which change with ionic radii, obtained optimization. computations elastic constants confirmed mechanical stability compounds. Elastic moduli, melting temperature, hardness, Debye temperature acoustic widely described. compounds’ anisotropy also discussed extensively. three metallic origin was disclosed band structures. Chemicals exhibiting high degree valence p-d hybridization. exhibit combination covalent bonding. In order interaction between light matter, optical reflectivity, conductivity, absorption coefficient computed. contrast other compounds, CaZn exhibits n -type transport. Among has best figure merit may find use in thermoelectric devices.

Language: Английский

Computational Screening of Ti-Based YTi3H8 (Y= Na, K and Rb) Hydrides for Efficient Solid-State Hydrogen Storage System DOI
Bilal Ahmed, Muhammad Bilal Tahir, Muhammad Sagir

et al.

Physics Letters A, Journal Year: 2025, Volume and Issue: unknown, P. 130345 - 130345

Published: Feb. 1, 2025

Language: Английский

Citations

2
First-principles investigation of Rb2CaH4 and Cs-doped Rb2CaH4: Unveiling their potential for hydrogen storage through mechanical and optoelectronic properties DOI

Sikander Azam,

Qaiser Rafiq, Eman Ramadan Elsharkawy

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 116, P. 462 - 472

Published: March 13, 2025

Language: Английский

Citations

2
Exploring Zr-based perovskite hydrides XZrH3 (X: Na/Cs) for hydrogen storage applications: Insights from first-principles DFT calculations DOI

A. Hammad,

Tesfaye Abebe Geleta, M. Tanseer Ali

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 126, P. 22 - 35

Published: April 9, 2025

Language: Английский

Citations

1
Structural, electronic, phonon, thermodynamic and hydrogen storage properties of BeXH3(X = Si,Ge) Hydride Perovskites: A DFT approach DOI

A. Afaq,

Mehboob Alam,

H. Bushra Munir

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 127, P. 127 - 136

Published: April 12, 2025

Language: Английский

Citations

0
First-principles calculations on the physical properties of Zr-based perovskites LiZrH3 and KZrH3 for potential hydrogen storage applications DOI
A. Candan, S. Akbudak

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 129, P. 199 - 210

Published: April 25, 2025

Language: Английский

Citations

0
Exploring the structural, electronic, optical, mechanical properties and hydrogen storage capabilities of alkali metal molybdenum hydrides XMoH3 (X=Li, Na, K): A DFT study DOI
Zeesham Abbas, Dildar Hussain, Bilal Ahmed

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 130, P. 191 - 201

Published: April 25, 2025

Language: Английский

Citations

0
Tailoring the physical and hydrogen storage properties of thermodynamically stable XSc3H8 (X= Li and Na) hydrides for the hydrogen storage application DOI
Bilal Ahmed, Muhammad Bilal Tahir, Muhammad Sagir

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 131, P. 136 - 144

Published: April 27, 2025

Language: Английский

Citations

0
Exploration of Na-based NaXO3 (X = Ge, Si) oxide-perovskites: A density functional theory study DOI
Nazia Bibi, Muhammad Usman,

Ruyhan

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1240, P. 114842 - 114842

Published: Sept. 1, 2024

Language: Английский

Citations

3
New insights from DFT analysis: Mg vacancies and hydrogen doping in enhancing thermodynamic properties and hydrogen storage performance of Li2BeMgH6 DOI

Amal Arharbi,

H. Jebari, H. Ez‐Zahraouy

et al.

Journal of Energy Storage, Journal Year: 2024, Volume and Issue: 106, P. 114903 - 114903

Published: Dec. 3, 2024

Language: Английский

Citations

2
A first-principles investigation of XZn2Si2 (X = Ca, Sr, Ba) Zintl compounds: structural, elastic, electrical, optical and thermoelectric properties DOI

K. M. Zaman,

Abbas Khan, Muhammad Ismail

et al.

Zeitschrift für Naturforschung A, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 9, 2024

Abstract 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 XZn 2 Si (X = Ca, Sr, Ba) compounds for their different properties. The structural and electrical properties represented by PBE-GGA TB-mBJ potentials, respectively. equilibrium parameters, which change with ionic radii, obtained optimization. computations elastic constants confirmed mechanical stability compounds. Elastic moduli, melting temperature, hardness, Debye temperature acoustic widely described. compounds’ anisotropy also discussed extensively. three metallic origin was disclosed band structures. Chemicals exhibiting high degree valence p-d hybridization. exhibit combination covalent bonding. In order interaction between light matter, optical reflectivity, conductivity, absorption coefficient computed. contrast other compounds, CaZn exhibits n -type transport. Among has best figure merit may find use in thermoelectric devices.

Language: Английский

Citations

0