Tunable electronic, mechanical, magnetic, and thermomagnetic properties of Rb₂CoBCl₆ (B = Ag, Mo) double perovskites: a DFT and Monte Carlo study.
- 1Department of Physics, Jordan University of Science and Technology Irbid 22110 Jordan [email protected].
Abstract
The structural, mechanical, electronic, magnetic, and temperature-dependent magnetic properties of Rb2CoAgCl6 and Rb2CoMoCl6 double perovskites (space group Fm3̄m, No. 225) were investigated using density functional theory (DFT) and Monte Carlo simulations. The optimized lattice parameters were found to be 9.983 Å for Rb2CoAgCl6 and 9.958 Å for Rb2CoMoCl6, while phonon calculations confirmed the dynamical stability of both compounds. Formation energy calculations confirm that both compounds are thermodynamically stable relative to their constituent elements. The calculated elastic constants satisfied the Born stability criteria, confirming their mechanical stability. The mechanical properties, including the bulk modulus, shear modulus, and Young's modulus, were calculated for both materials, where Rb2CoMoCl6 exhibited higher mechanical rigidity than Rb2CoAgCl6. Electronic band structure calculations using both PBE and HSE06 functionals revealed spin-polarized semiconducting behavior for Rb2CoMoCl6 and non-magnetic semiconducting behavior for Rb2CoAgCl6. Rb2CoAgCl6 was found to be a non-magnetic semiconductor with band gaps of 0.198 eV (PBE) and 2.10 eV (HSE06), suggesting potential applicability in optoelectronic and semiconducting devices. In contrast, Rb2CoMoCl6 exhibited spin-polarized semiconducting behavior with finite band gaps in both spin channels of 0.87/0.58 eV using PBE and 2.49/2.13 eV using HSE06, indicating strong spin-dependent electronic characteristics. Importantly, both spin channels exhibit finite, non-zero band gaps, confirming that Rb2CoMoCl6 is a spin-polarized semiconductor rather than a half-metal. The total magnetic moment of Rb2CoMoCl6 was calculated to be 4.567 µB, which approaches the integer value of 5.000 µB expected for a fully spin-polarized semiconductor within the numerical accuracy of the DFT calculations, mainly originating from the Mo and Co atoms. The exchange interaction parameters for the Mo-Mo interaction were the strongest, confirming that the ferromagnetic ordering is mainly governed by the Mo sub-lattice. The exchange-coupling parameters were calculated using the Liechtenstein formalism within the SPRKKR multiple-scattering approach, which incorporates spin-orbit coupling self-consistently through the Dirac relativistic Hamiltonian. The Curie temperature obtained from Monte Carlo simulations was approximately 440 K, with an estimated uncertainty of ± 10 K based on Binder cumulant analysis, indicating excellent thermal stability above room temperature. These findings position Rb2CoMoCl6 as a promising candidate for future spintronic and high-temperature magnetic devices, subject to further experimental validation, whereas Rb2CoAgCl6 appears more suitable for optoelectronic and semiconductor-based technologies. However, the calculated electronic structures and magnetic properties warrant further experimental investigation-particularly regarding carrier mobility, thin-film stability, and scalable synthesis-before these materials can be confidently advanced toward practical device applications.
Related
- Novel Lead-free double perovskite Cs2LiFeBr6 as photovoltaics: a DFT study of structural, mechanical, spin-resolved electronic and optical properties
- Multifunctional Properties of Novel X2FeH5 Hydrides (X = Ca, Mg, Ba): A First-Principles Study of Hydrogen Storage, Electronic, Optical, and Mechanical Behavior
- First-principles investigation of hydrogen storage capacity, electronic, optical, mechanical, and thermodynamic properties of alkaline-metal-based K₂LiXH₆ (X = Mg, Ca) hydrides.
- First-principles and cluster expansion investigation of Ti-V-Mn AB₂ alloys: stability, electronic structure, and mechanical properties.
- Disentangling Electronic and Lattice Contributions to Transient Absorption in Metal Halide Perovskites: A First-Principles Study of CH3NH3PbBr3.
BibTeX
@article{aburajouh2026tunable,
title = {{Tunable electronic, mechanical, magnetic, and thermomagnetic properties of Rb₂CoBCl₆ (B = Ag, Mo) double perovskites: a DFT and Monte Carlo study.}},
author = {Saleh Abu-Rajouh and Hamzah Alkhalidi and Abdalla Obeidat},
journal = {RSC advances},
year = {2026},
month = nov,
doi = {10.1039/d6ra06638k},
url = {https://europepmc.org/article/MED/42997361},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - Tunable electronic, mechanical, magnetic, and thermomagnetic properties of Rb₂CoBCl₆ (B = Ag, Mo) double perovskites: a DFT and Monte Carlo study.
AU - Saleh Abu-Rajouh
AU - Hamzah Alkhalidi
AU - Abdalla Obeidat
PY - 2026
DA - 2026/11/06
JO - RSC advances
DO - 10.1039/d6ra06638k
UR - https://europepmc.org/article/MED/42997361
AB - The structural, mechanical, electronic, magnetic, and temperature-dependent magnetic properties of Rb2CoAgCl6 and Rb2CoMoCl6 double perovskites (space group Fm3̄m, No. 225) were investigated using density functional theory (DFT) and Monte Carlo simulations. The optimized lattice parameters were found to be 9.983 Å for Rb2CoAgCl6 and 9.958 Å for Rb2CoMoCl6, while phonon calculations confirmed the dynamical stability of both compounds. Formation energy calculations confirm that both compounds are thermodynamically stable relative to their constituent elements. The calculated elastic constants satisfied the Born stability criteria, confirming their mechanical stability. The mechanical properties, including the bulk modulus, shear modulus, and Young's modulus, were calculated for both materials, where Rb2CoMoCl6 exhibited higher mechanical rigidity than Rb2CoAgCl6. Electronic band structure calculations using both PBE and HSE06 functionals revealed spin-polarized semiconducting behavior for Rb2CoMoCl6 and non-magnetic semiconducting behavior for Rb2CoAgCl6. Rb2CoAgCl6 was found to be a non-magnetic semiconductor with band gaps of 0.198 eV (PBE) and 2.10 eV (HSE06), suggesting potential applicability in optoelectronic and semiconducting devices. In contrast, Rb2CoMoCl6 exhibited spin-polarized semiconducting behavior with finite band gaps in both spin channels of 0.87/0.58 eV using PBE and 2.49/2.13 eV using HSE06, indicating strong spin-dependent electronic characteristics. Importantly, both spin channels exhibit finite, non-zero band gaps, confirming that Rb2CoMoCl6 is a spin-polarized semiconductor rather than a half-metal. The total magnetic moment of Rb2CoMoCl6 was calculated to be 4.567 µB, which approaches the integer value of 5.000 µB expected for a fully spin-polarized semiconductor within the numerical accuracy of the DFT calculations, mainly originating from the Mo and Co atoms. The exchange interaction parameters for the Mo-Mo interaction were the strongest, confirming that the ferromagnetic ordering is mainly governed by the Mo sub-lattice. The exchange-coupling parameters were calculated using the Liechtenstein formalism within the SPRKKR multiple-scattering approach, which incorporates spin-orbit coupling self-consistently through the Dirac relativistic Hamiltonian. The Curie temperature obtained from Monte Carlo simulations was approximately 440 K, with an estimated uncertainty of ± 10 K based on Binder cumulant analysis, indicating excellent thermal stability above room temperature. These findings position Rb2CoMoCl6 as a promising candidate for future spintronic and high-temperature magnetic devices, subject to further experimental validation, whereas Rb2CoAgCl6 appears more suitable for optoelectronic and semiconductor-based technologies. However, the calculated electronic structures and magnetic properties warrant further experimental investigation-particularly regarding carrier mobility, thin-film stability, and scalable synthesis-before these materials can be confidently advanced toward practical device applications.
SN - 2046-2069
ER -