First-principles calculations to investigate structural, elastic and electronic properties of chloro-perovskite NaMgCl3 DOI

Adda Missoum,

M. Mokhtari, F. Dahmane

et al.

Chinese Journal of Physics, Journal Year: 2024, Volume and Issue: 89, P. 1930 - 1946

Published: March 11, 2024

Language: Английский

Tailoring structural, electronic, elastic and optical properties of Strontium-based XSrO3 (X = Rb, Cs) oxide perovskites employing density functional theory DOI
Wasi Ullah, Mudasser Husain, Nasir Rahman

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(3), P. 035939 - 035939

Published: Feb. 2, 2024

Abstract The structural, electrical, optical, and elastic characteristics of Strontium-based oxide perovskites, specifically RbSrO 3 CsSrO , have been meticulously examined using the Wien2k package inside density functional theory (DFT) framework. Our structural analysis has confirmed stability these compounds, indicating that they adopt a cubic crystal structure belonging to pm-3m (#221) space group. Moving on their electrical characteristics, band shape, state calculated, which collectively point metallic both . Additionally, delving into properties materials, considering constants, bulk modulus, anisotropy factor, Poisson’s ratio, Pugh’s ratio. in particular, sheds light ductile character optoelectronic while ionic is resolved through evaluation Cauchy pressure. Furthermore, optical investigated, covering several factors, including refractive index, dielectric function, absorption coefficient, reflectivity, conductivity within an energy range spanning from 0 eV 15 eV. comprehensive compounds reveals potential as promising candidates for devices, showcasing diverse favorable this regard.

Language: Английский

Citations

6
Predicting Optoelectronic, Transport and 3D-Elastic Properties of RbKTiX6 (X = Cl, Br, I) Perovskites for Energy Applications DOI
A. Harbi, Redi Kristian Pingak, M. Moutaabbid

et al.

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2024, Volume and Issue: 34(8), P. 3893 - 3906

Published: April 11, 2024

Language: Английский

Citations

6
Optoelectronic, thermoelectric and 3D-Elastic properties of lead-free inorganic perovskites CsInZrX6 (I, Cl and Br) for optoelectronic and thermoelectric applications DOI
A. Harbi, Redi Kristian Pingak, M. Moutaabbid

et al.

Physica Scripta, Journal Year: 2024, Volume and Issue: 99(8), P. 085936 - 085936

Published: July 10, 2024

Abstract Halide perovskite materials have recently gained worldwide attention since they offer a new cost-effective way to generate renewable and green energy. In the current work, structural, electrical, elastic, optical thermoelectric properties of perovskites CsInZrX 6 (I, Cl Br) were explored by density-functional theory (DFT). The results indicated that computed lattice parameters agree really well with experimental theoretical results. Moreover, band structure profile strongly suggests compounds exhibit semiconducting nature direct gap. analysis their reveals possess low reflectivity (below 23%) high absorption coefficient (10 cm −1 ). This is also supported evaluation calculated elastic constants related in cubic which show these are brittle, mechanically stable covalent bonds. On other hand, addition exhibiting outstanding optoelectronic mechanical characteristics, CsInZrCl possesses dynamical stability, making it promising candidate for application various devices except solar cells due its relatively large bandgap. Furthermore, BoltzTraP software was used compute materials’ properties, values figure merit (ZT) CsInZrBr 6, CsInZrI being 0.76, 0.73 0.725, respectively. strong indication potential applications.

Language: Английский

Citations

6
Tuning the essential physical properties of KTaO3 through sulfur, selenium doping, and oxygen vacancy: A first principle investigation DOI
Muhammad Jawad,

Amin Ur Rahman,

Shafaat Hussain Mirza

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: 194, P. 112213 - 112213

Published: July 22, 2024

Language: Английский

Citations

5
Investigating the structural, elastic, and optoelectronic properties of LiXF3 (X = Cd, Hg) using the DFT approach for high-energy applications DOI

Aiman Jehan,

Mudasser Husain, Nasir Rahman

et al.

Optical and Quantum Electronics, Journal Year: 2023, Volume and Issue: 56(2)

Published: Dec. 14, 2023

Language: Английский

Citations

11
Structural, electronic, and optical characteristics of BaXCl3 (X = Li, Na) perovskites DOI
Sarah Chaba Mouna, Missoum Radjai, A. Bouhemadou

et al.

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 308, P. 117578 - 117578

Published: July 16, 2024

Language: Английский

Citations

4
First-Principles Calculations to Investigate Magnetic, Electronic, and Thermoelectric Response of Europium-Based Half Metallic Ternary Zintl Compounds EuMg2X2 (X=Sb and Bi) DOI

Uzma Hameed,

Hayat Ullah,

Saira Abbas

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2024, Volume and Issue: unknown, P. 112519 - 112519

Published: Dec. 1, 2024

Language: Английский

Citations

4
Strain modulated physical properties of double perovskite Rb2InGaCl6 for the possible energy applications. DOI
Ghiyas Anwar, Zafar Iqbal, Hamid Ullah

et al.

Physica B Condensed Matter, Journal Year: 2025, Volume and Issue: unknown, P. 416975 - 416975

Published: Jan. 1, 2025

Language: Английский

Citations

0
First‐Principles Investigation of Structural, Elastic, Electronic, and Optical Properties of AcMO3 (M = B, Sc) Perovskites DOI Open Access

Uchit Chaudhary,

Suraj Chaudhary,

Dinesh Kumar Yadav

et al.

physica status solidi (b), Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 16, 2025

In this study, a detailed exploration of the structural, elastic, electronic, and optical properties AcMO 3 (M = B, Sc) perovskites is offered, utilizing first‐principles calculations with both generalized gradient approximation (GGA) modified Becke–Johnson (mBJ) methods. The negative formation cohesive energies these compounds confirm their thermodynamic stability. calculated value Goldschmidt's tolerance factor 0.99 for materials, indicating structural stabilities in cubic phases. investigations elastic convey AcBO to be more resistant pressure‐induced volume changes, shape deformation, rigid compared AcScO . Further, they are found brittle nature show anisotropic behavior. Additionally, higher Debye temperature suggests stiffer atomic bonds potentially superior thermal conductivity. electronic structure analysis identifies direct bandgap 0.785 eV 3.434 within GGA framework while values increase 1.900 4.69 eV, respectively, application mBJ method, showing semiconducting nature. analyses significant UV absorption, absorption coefficients far exceeding respective bandgaps.

Language: Английский

Citations

0
Transition metal induced magnetic semiconductor-half metallic-metallic transformation of ferromagnetic LaβO3 (β = Cr, Mn, Fe): A DFT insights DOI
Md Amzad Hossain, Md. Abid Hasan, Jaker Hossain

et al.

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 317, P. 118161 - 118161

Published: Feb. 27, 2025

Language: Английский

Citations

0