Effects of temperature and pressure on the structural, elastic and thermodynamic properties of halogenated perovskites CdLiCl <sub>3</sub> and CdLiF <sub>3</sub>
This investigation explored the structural, thermodynamic and elastic features of two predicted halide perovskites, CdLiF 3 and CdLiCl 3 , using reliable first-principles computations. The relaxed crystalline structures were ascertained utilizing various exchange-correlation functionals. Our results align with previously reported data, particularly when utilizing the GGA-PBE functional. Both compounds analyzed demonstrate considerable thermodynamic and mechanical stability. The study accurately predicts various physical parameters associated with the elasticity characteristics of monocrystalline and polycrystalline forms of the considered materials. CdLiF 3 exhibits greater hardness compared to CdLiCl 3 . Temperature-dependent fluctuations of specific macroscopic physical characteristics, such as lattice parameters, volumetric thermal expansion parameter, Debye temperature and thermal capacity, were assessed using the quasi-harmonic approximation alongside first-principles computations.
Authors
- Elhadj Benrezgua
- Rabie Amari (ORCID: https://orcid.org/0009-0008-2651-1913)
- S. Bin‐Omran
- Saber Sâad Essaoud (ORCID: https://orcid.org/0000-0002-6337-3184)
- Adlane Sayede (ORCID: https://orcid.org/0000-0001-9588-394X)
- R. Khenata (ORCID: https://orcid.org/0000-0002-5573-1711)
- A. Boukhari (ORCID: https://orcid.org/0000-0001-9814-0615)
- Missoum Radjai (ORCID: https://orcid.org/0000-0002-0313-7155)
- Abdelhak Bedjaoui (ORCID: https://orcid.org/0009-0003-1094-8735)
- Bouhemadou Abdelmadjid
- Yarub Al-Douri
- Bahri Deghfel
- Djamel Allali
Institutions
- Piri Reis University (TR)
- Centre National de la Recherche Scientifique (FR)
- University of Béjaïa (DZ)
- Université de Lille (FR)
- King Saud University (SA)
- University of Malaya (MY)
- University Ferhat Abbas of Setif (DZ)
- Université Mustapha Stambouli de Mascara (DZ)
- University Yahia Fares of Medea (DZ)
- Unité de catalyse et de chimie du solide de Lille (FR)
- University Mohamed Boudiaf of M'sila (DZ)
- Université d'Artois (FR)
- École Centrale de Lille (FR)
Publication Details
- Journal
- International Journal of Modern Physics C
- Published
- 2026-01-05
- DOI
- https://doi.org/10.1142/s0129183127500471
- Primary Topic
- Heusler alloys: electronic and magnetic properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00