A comprehensive DFT study of the effect of the pressure on the structural, stability, electronic, optical, and mechanical properties of cubic RbSrI3 DOI
Nawzad A. Abdulkareem

Physica Scripta, Год журнала: 2024, Номер 100(1), С. 015959 - 015959

Опубликована: Дек. 16, 2024

Abstract This study examines the structural, electrical, optical, and mechanical effects of hydrostatic pressure on cubic I-II-halide perovskite RbSrI 3 . The exchange–correlation term Khon-Sham equation is expressed using PBE-GGA. For all calculations, QuantumESPRESSO used. PBE-GGA pseudopotentials have been employed for ion-valence interaction. Under pressure, lattice parameter a dropped from 6.34 Å. structure thermodynamically stable since formation energy E f negative lowers as negativity falls until 31 GPa, when it becomes positive. material depicts transition an indirect band gap at ambient to a direct that accelerates electron valence-to-conduction transition. rises 7 then 1.49 eV 50 GPa. PDOS explains states contribute creating VBM CBM changes in overlapping status value which leads such behavior electronic nature. Optical properties show stronger response GPa with ε 1 ( ω stretchy="false">) 2 exhibiting similar maximum nearly 10. However, peaks visible light zone, while ultraviolet zone. means absorbs retains radiation its optimal level. Mechanical elastic parameters were determined finite strain theory. Born stability confirms C 11 , 44 − 12 + positive values remain increases. Elastic moduli bulk modulus ( B ), shear G Young’s ) indicate moderate hardness resistance pressure. Additionally, Poisson’s ratio υ Pugh’s ratio, Cauchy σ ductility they align boundary υ (0.2959 > 0.26), (0.92) (positive), / (2.23 1.75) (at pressure). Increased enhances ductility.

Язык: Английский

Revealing the Remarkably Improved Structural, Elastic, Phonon, Optoelectronic and Thermoelectric Properties of Tlxf3(X = Ca, Cd) for Energy Applications Using First-Principles Approach with Hybrid and Range-Separated Hybrid Functionals DOI

Abu Bakar,

Prof. Dr. A. Afaq,

Muhammad Ibrar Ahmed

и другие.

Опубликована: Янв. 1, 2024

This study reports the first-principles investigations of flouroperovskites, TlXF3(X = Ca, Cd), within frame work Density Functional Theory. A comprehensive on electronic band structures, density states and optical properties is carried out using Perdew Burke Ernzerhof-Generalized Gradient Approximation, Trans-Blaha modified Becke-Johnson, meta GGA stronglyconstrained appropriately normed (SCAN), hybrid functional including Becke's three parameter exchange with Lee-Yang-Parr (B3LYP) range-separated Heyd-Scuseria-Ernzerhof (HSE06). The structures are optimized stability proved by energy-volume optimization, formation energy calculations, positive phonon frequencies dispersion curves elastic constant criteria. both TlCaF3 TlCdF3 possesses direct indirect nature respectively consistent structure. gaps 4.53eV (PBE-GGA), 6.19eV (TB-mBJ), 4.89eV 6.24eV 5.98eV (HSE06) 3.74eV(PBE-GGA), 5.64eV 4.30eV 5.83eV 5.53eV dynamical brittle response confirmed from shear constant, Pugh's ratio Poisson's ratio. Cd) reported calculating dielectric refractive index, reflectivity, absorption, conductivity loss function for opto-electronic applications. thermoelectric parameters also studied sustainable

Язык: Английский

Процитировано

1
Dft Study of Ta-Based Half-Heusler Alloys Cstax (X=C, Si, and Ge) for Spintronics and Thermoelectric Technologies DOI

Saba Saleem,

Nawaz Muhammad,

G. Murtaza

и другие.

Опубликована: Янв. 1, 2024

Язык: Английский

Процитировано

0
Dft Study of Ta-Based Half-Heusler Alloys Cstax (X=C, Si, and Ge) for Spintronics and Thermoelectric Technologies DOI

Saba Saleem,

Nawaz Muhammad,

G. Murtaza

и другие.

Опубликована: Янв. 1, 2024

Язык: Английский

Процитировано

0
First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3(X = K,Rb) hydrides DOI Creative Commons
Muhammad Salman Kiani,

Abu Bakar,

Erum Rehman

и другие.

Results in Physics, Год журнала: 2024, Номер unknown, С. 108078 - 108078

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

0
A comprehensive DFT study of the effect of the pressure on the structural, stability, electronic, optical, and mechanical properties of cubic RbSrI3 DOI
Nawzad A. Abdulkareem

Physica Scripta, Год журнала: 2024, Номер 100(1), С. 015959 - 015959

Опубликована: Дек. 16, 2024

Abstract This study examines the structural, electrical, optical, and mechanical effects of hydrostatic pressure on cubic I-II-halide perovskite RbSrI 3 . The exchange–correlation term Khon-Sham equation is expressed using PBE-GGA. For all calculations, QuantumESPRESSO used. PBE-GGA pseudopotentials have been employed for ion-valence interaction. Under pressure, lattice parameter a dropped from 6.34 Å. structure thermodynamically stable since formation energy E f negative lowers as negativity falls until 31 GPa, when it becomes positive. material depicts transition an indirect band gap at ambient to a direct that accelerates electron valence-to-conduction transition. rises 7 then 1.49 eV 50 GPa. PDOS explains states contribute creating VBM CBM changes in overlapping status value which leads such behavior electronic nature. Optical properties show stronger response GPa with ε 1 ( ω stretchy="false">) 2 exhibiting similar maximum nearly 10. However, peaks visible light zone, while ultraviolet zone. means absorbs retains radiation its optimal level. Mechanical elastic parameters were determined finite strain theory. Born stability confirms C 11 , 44 − 12 + positive values remain increases. Elastic moduli bulk modulus ( B ), shear G Young’s ) indicate moderate hardness resistance pressure. Additionally, Poisson’s ratio υ Pugh’s ratio, Cauchy σ ductility they align boundary υ (0.2959 > 0.26), (0.92) (positive), / (2.23 1.75) (at pressure). Increased enhances ductility.

Язык: Английский

Процитировано

0