Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations DOI
Qi Dai,

Qi-Qi Liang,

Tianyu Tang

et al.

Chemical Physics, Journal Year: 2024, Volume and Issue: 586, P. 112392 - 112392

Published: July 17, 2024

Language: Английский

Computational assessment of NaXH3 (X = Nb, Sc, and Zr) hydride compounds for hydrogen storage applications: First-principles calculation DOI

A. Azdad,

A. Boutahar,

M. Ballı

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 106, P. 921 - 934

Published: Feb. 8, 2025

Language: Английский

Citations

2
Theoretical insights into novel RbMH3 (M = Zn, Nb, and Ru) cubic perovskites for hydrogen storage applications: A first-principles DFT Study DOI

Md. Rabbi Talukder

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 113, P. 550 - 563

Published: March 1, 2025

Language: Английский

Citations

2
Exploring the physical properties of Rb2TlSbM6 (M = Cl, Br) inorganic halide perovskites for solar cell applications: A DFT study DOI
Abeer Mera, Muhammad Awais Rehman, Zia ur Rehman

et al.

Inorganic Chemistry Communications, Journal Year: 2024, Volume and Issue: 165, P. 112528 - 112528

Published: May 11, 2024

Language: Английский

Citations

16
Pressure-induced modulation of structural, electronic, and optical properties of LiCaF3 fluoro perovskite for optoelectronic applications DOI
Muhammad Awais Rehman, Zia Ur Rehman,

Muhammad Usman

et al.

Solid State Communications, Journal Year: 2024, Volume and Issue: 380, P. 115447 - 115447

Published: Jan. 30, 2024

Language: Английский

Citations

14
First-principles study of chromium-based hydrides for optoelectronics and hydrogen storage applications DOI
Wahid Ullah

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 192, P. 112068 - 112068

Published: April 30, 2024

Language: Английский

Citations

13
First principle study of X2GaAgCl6 (X = Cs, Rb) double perovskites: structural, mechanical, vibrational, electronic, optical, SLME, thermoelectric, and thermodynamic properties for solar cell applications DOI

Zia Ur Rehman,

Muhammad Awais Rehman,

Muhammad Rashid Khan

et al.

Environmental Science and Pollution Research, Journal Year: 2024, Volume and Issue: 31(24), P. 34881 - 34895

Published: May 7, 2024

Language: Английский

Citations

10
A Computational Study of Metal Hydrides Based on Rubidium for Developing Solid‐State Hydrogen Storage DOI

Youssef Didi,

S. Bahhar, Abdellah Tahiri

et al.

ChemistrySelect, Journal Year: 2024, Volume and Issue: 9(22)

Published: June 9, 2024

Abstract In this work, we explore the physical properties of RbXH 3 (X=Cr, Zr) perovskite hydrides for solid‐state hydrogen storage. The structural, mechanical, electronic, optical, and storage were theoretically investigated using density functional theory CASTEP software. selected candidates fully relaxed optimized in cubic phase space group Pm‐3 m. structural stability was verified by means thermodynamic, dynamic mechanical stabilities. Mechanical analyses based on Poisson's ratio (ν), G/B ratio, Cauchy pressure show that RbCrH RbZrH exhibit brittle behavior with preference ionic bonding. electronic structures unveil half‐metallicity compound metallic‐like . Furthermore, optical calculations also conducted to gain additional insights into compounds. gravimetric (C w t % ) capacities have been calculated as 2.09 wt 1.64 , respectively. desorption temperatures obtained 545.11 K 548.15 Our calculation propose hydride potential material application.

Language: Английский

Citations

9
Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z = As, Sb) for optoelectronic and thermoelectric applications: A DFT - GGA and mBJ studies DOI Creative Commons
Md. Adil Hossain, Asif Hosen, Heider A. Abdulhussein

et al.

Results in Engineering, Journal Year: 2024, Volume and Issue: 24, P. 103340 - 103340

Published: Nov. 6, 2024

Language: Английский

Citations

9
Hydrogen storage and optoelectronic properties of new Ca2H4 metal hydride using density functional theory calculations DOI
Y. Selmani,

A. Jabar,

S. Benyoussef

et al.

International Journal of Hydrogen Energy, Journal Year: 2025, Volume and Issue: 111, P. 286 - 294

Published: Feb. 26, 2025

Language: Английский

Citations

1
DFT insights into bandgap engineering of lead-free LiMCl3 (M = Mg, Be) halide perovskites for optoelectronic device applications DOI Creative Commons
Apon Kumar Datta, M. Khalid Hossain, Md. Shahriar Rahman

et al.

Scientific Reports, Journal Year: 2025, Volume and Issue: 15(1)

Published: Feb. 26, 2025

Abstract In this theoretical analysis, the pressure-dependent structural, electronic, mechanical, and optoelectronic properties of LiMCl 3 (M = Mg, Be) have been calculated using density functional theory within framework GGA PBE hybrid HSE06 functional. At ambient pressure, lattice parameters match well with previously reported values, validating accuracy study. Geometry optimization reveals that under increasing hydrostatic both unit cell volume decrease. Additionally, band structure exhibits notable phenomena over pressure range from 0 to 100 GPa. For LiMgCl compound, bandgap decreases an indirect 4 eV a direct 2.563 eV. Similarly, LiBeCl shows 2.388 0.096 The optical , including absorption coefficient, reflectivity, refractive index, dielectric function, conductivity, throughout study varying conditions. analysis Be, Mg) enhance thereby rendering these materials more suitable for applications. To assess stability compounds, elastic constants were analyzed, indicating ductile anisotropic characteristics different These investigated are use in devices due their favorable physical circumstances.

Language: Английский

Citations

1