Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach DOI Creative Commons
Abdelfateh Benmakhlouf,

Nadhira Bioud,

M.A. Ghebouli

et al.

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

Published: May 29, 2025

The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient 3.70. LDA framework produced crystallographic mechanical flexibility values consistent with previously published findings. Thermophysical behavior quantified using Debye quasi-harmonic approximations spanning thermal conditions (0-800 K) compression states (0-10 GPa). Under standard reference (P = 0 GPa, T K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance independently calculated elastic-based estimate 321.1 K.

Language: Английский

Investigating the multifaceted properties: Magneto-electronic, mechanical, thermophysical, optical and thermoelectric properties of Scandium based full Heusler alloys for spintronic and optoelectronic applications DOI
Shruti Sharma,

Dinesh C. Gupta

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 314, P. 118070 - 118070

Published: Feb. 5, 2025

Language: Английский

Citations

2
A Deep Dive into Cation-modified Structural, Mechanical, Magneto‑electronic, and Thermophysical Properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-Principles Investigation DOI Creative Commons
Asif Hosen, Md. Rafiqul Islam, Ahmad A. Mousa

et al.

Results in Engineering, Journal Year: 2025, Volume and Issue: 25, P. 104016 - 104016

Published: Jan. 10, 2025

Language: Английский

Citations

0
Magnetic, Electronic, and thermoelectric potential of X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) perovskites in optoelectronics via DFT analysis DOI

Khawar Ismail,

Abhinav Kumar, Soumaya Gouadria

et al.

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 319, P. 118353 - 118353

Published: April 25, 2025

Language: Английский

Citations

0
First-principles study of structural, electronic, optical, and thermoelectric properties of BaXSe2 (X = Fe, Co, and Ni) for optoelectronic devices DOI

Sayada Ayesha Zia Bukhari,

Ayesha Parveen,

Muhammad Sajid

et al.

Journal of Sol-Gel Science and Technology, Journal Year: 2025, Volume and Issue: unknown

Published: May 5, 2025

Language: Английский

Citations

0
Designing High-Capacity Hydrogen Storage Materials: DFT Insights into Ca-Based Complex Hydrides MCa M′ H (M = Li, Na; M′ = Co, Rh, Ir) DOI Creative Commons
Asif Hosen, Ebrahim Nemati‐Kande, Hanof Dawas Alkhaldi

et al.

Journal of Materials Research and Technology, Journal Year: 2025, Volume and Issue: unknown

Published: May 1, 2025

Language: Английский

Citations

0
Exploring the effect of pressure on Rb2CsGaCl6 perovskite halide: A pathway for enhanced optoelectronic performance DOI

Inamul Mursaleen,

Quratul Ain,

Abhinav Kumar

et al.

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: unknown, P. 114723 - 114723

Published: May 1, 2025

Language: Английский

Citations

0
Half-metallicity of novel halide double perovskites K2CuVCl6 and Rb2CuVCl6: application in next-generation spintronic devices DOI Creative Commons
Mohammed El Amine Monir,

Hadj Baltach,

K. Bouferrache

et al.

RSC Advances, Journal Year: 2025, Volume and Issue: 15(22), P. 17685 - 17694

Published: Jan. 1, 2025

Crystal structure of (a) ABX 3 simple perovskite and (b) A 2 BB′X 6 double compounds (A = K Rb, B Cu, B′ V X Cl).

Language: Английский

Citations

0
Structural elastic and thermodynamic properties of cubic CsCl type MgCa using ab initio approach DOI Creative Commons
Abdelfateh Benmakhlouf,

Nadhira Bioud,

M.A. Ghebouli

et al.

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

Published: May 29, 2025

The CsCl-structured MgCa intermetallic compound was examined through computational quantum mechanics, employing DFT methodology via CASTEP implementation. Analysis of volumetric energy correlations revealed fundamental parameters: a 3.868 Å lattice dimension, 27.99 GPa compressibility factor, and corresponding pressure coefficient 3.70. LDA framework produced crystallographic mechanical flexibility values consistent with previously published findings. Thermophysical behavior quantified using Debye quasi-harmonic approximations spanning thermal conditions (0-800 K) compression states (0-10 GPa). Under standard reference (P = 0 GPa, T K), the characteristic vibrational temperature parameter reached 319.23 K, exhibiting remarkable concordance independently calculated elastic-based estimate 321.1 K.

Language: Английский

Citations

0