DFT‐Based Ab Initio Calculations of Structural, Electronic, Mechanical, and Optical Properties of Ga‐based Fluoroperovskite GaXF3 (X = Ca and Sr) DOI

Toufik Karafi,

El Mustapha Hrida,

Mohamed Idiri

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract This study presents a comprehensive analysis of the structural, mechanical, electronic, and optical properties GaXF 3 compounds (where X = Ca Sr), which belong to perovskite halogenide family with gallium as base element. The structural stability GaCaF GaSrF was confirmed through Birch–Murnaghan equation‐of‐state optimization using density functional theory (DFT) implemented in CASTEP. Mechanically, these exhibit notable ductility, scratch resistance, anisotropy, mechanical stability, high resistance plastic deformation. electronic band structures reveal insulating behavior, direct gaps 4.1 eV for 4 at M‐M symmetry points. To further understand interactions between different electron states, total states (TDOS) partial (PDOS) analyses were conducted. wide provide detailed basis studying compounds' properties, showing significant absorption conduction high‐energy spectra, while allowing transparency low‐energy photons. These findings suggest that are promising materials advanced devices energy storage applications, offering foundation future research photocatalysis optoelectronics.

Language: Английский

A DFT study of perovskite type halides KXCl3 (X = Be, Ca): Structural, electronic and mechanical properties. DOI

Sonia Chebouki,

O. Nemiri,

F. Oumelaz

et al.

Chemical Physics Letters, Journal Year: 2025, Volume and Issue: unknown, P. 142038 - 142038

Published: March 1, 2025

Language: Английский

Citations

0
DFT‐Based Ab Initio Calculations of Structural, Electronic, Mechanical, and Optical Properties of Ga‐based Fluoroperovskite GaXF3 (X = Ca and Sr) DOI

Toufik Karafi,

El Mustapha Hrida,

Mohamed Idiri

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(12)

Published: March 1, 2025

Abstract This study presents a comprehensive analysis of the structural, mechanical, electronic, and optical properties GaXF 3 compounds (where X = Ca Sr), which belong to perovskite halogenide family with gallium as base element. The structural stability GaCaF GaSrF was confirmed through Birch–Murnaghan equation‐of‐state optimization using density functional theory (DFT) implemented in CASTEP. Mechanically, these exhibit notable ductility, scratch resistance, anisotropy, mechanical stability, high resistance plastic deformation. electronic band structures reveal insulating behavior, direct gaps 4.1 eV for 4 at M‐M symmetry points. To further understand interactions between different electron states, total states (TDOS) partial (PDOS) analyses were conducted. wide provide detailed basis studying compounds' properties, showing significant absorption conduction high‐energy spectra, while allowing transparency low‐energy photons. These findings suggest that are promising materials advanced devices energy storage applications, offering foundation future research photocatalysis optoelectronics.

Language: Английский

Citations

0