First-principles study of halide double perovskite Rb2GeNiCl6: a stable magnetic semiconductor for spintronic and thermoelectric applications
- 1School of Physical Science and Technology, Guangxi University Nanning 530004 China
- 2State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University Nanning 530004 China
Abstract
In this systematic report, ab initio simulations based on density functional theory (DFT) have been performed to examine the structural and elastic stability, electronic profile, and transport properties of Rb2GeNiCl6 double halide perovskites. The structural optimization, evaluation of mechanical stability criteria, and assessment of the tolerance factor collectively confirm the stability of the halide perovskites in a cubic structure with Fm3̄m symmetry. The stability of the primary magnetic phase is established through minimization of total crystal energy at the behest of Birch–Murnaghan's equation across diverse magnetic phases. The ferromagnetic state is identified as the fundamental ground state, as it exhibits the lowest total energy among all considered magnetic configurations. Additionally, the dynamic stability has been assessed through the calculation of phonon band structures utilizing density functional perturbation theory (DFPT). The electronic band structure and density of states, obtained from the GGA + U potential, reveal a semiconducting ferromagnetic behavior characterized by a substantial spin-splitting gap, indicating their promising potential for semiconductor spintronics. The magnetic investigation reveals a magnetic moment of 2µB for Rb2GeNiCl6, primarily originating from the Ni atom. The analysis of the transport properties of Rb2GeNiCl6 double perovskites involved examining both the temperature and chemical potential dependencies of thermoelectric coefficients, specifically focusing on the Seebeck coefficient, electrical conductivity, and figure of merit. Furthermore, our findings reveal that Rb2GeNiCl6 exhibits a figure of merit of ZT = 0.92 at room temperature, demonstrating its promising potential for thermoelectric and renewable energy applications. The study also investigates the optical and dielectric properties, unveiling substantial absorption and photoconductivity in the visible and UV regions, thereby endorsing their potential as promising lead-free candidates for optoelectronics and solar cell applications. The comprehensive investigation overall lends support to the potential use of this material in semiconductor spintronics, thermoelectric technology, optoelectronics, and other emerging technological domains.
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BibTeX
@article{ayaz2026firstprinciples,
title = {{First-principles study of halide double perovskite Rb2GeNiCl6: a stable magnetic semiconductor for spintronic and thermoelectric applications}},
author = {Muhammad Ayaz and Bingsuo Zou and Aziz Ullah},
journal = {RSC Advances},
year = {2026},
month = nov,
doi = {10.1039/d6ra03124b},
url = {https://doi.org/10.1039/d6ra03124b},
note = {CC BY-NC 3.0},
}
RIS
TY - JOUR
TI - First-principles study of halide double perovskite Rb2GeNiCl6: a stable magnetic semiconductor for spintronic and thermoelectric applications
AU - Muhammad Ayaz
AU - Bingsuo Zou
AU - Aziz Ullah
PY - 2026
DA - 2026/11/05
JO - RSC Advances
DO - 10.1039/d6ra03124b
UR - https://doi.org/10.1039/d6ra03124b
AB - In this systematic report, ab initio simulations based on density functional theory (DFT) have been performed to examine the structural and elastic stability, electronic profile, and transport properties of Rb2GeNiCl6 double halide perovskites. The structural optimization, evaluation of mechanical stability criteria, and assessment of the tolerance factor collectively confirm the stability of the halide perovskites in a cubic structure with Fm3̄m symmetry. The stability of the primary magnetic phase is established through minimization of total crystal energy at the behest of Birch–Murnaghan's equation across diverse magnetic phases. The ferromagnetic state is identified as the fundamental ground state, as it exhibits the lowest total energy among all considered magnetic configurations. Additionally, the dynamic stability has been assessed through the calculation of phonon band structures utilizing density functional perturbation theory (DFPT). The electronic band structure and density of states, obtained from the GGA + U potential, reveal a semiconducting ferromagnetic behavior characterized by a substantial spin-splitting gap, indicating their promising potential for semiconductor spintronics. The magnetic investigation reveals a magnetic moment of 2µB for Rb2GeNiCl6, primarily originating from the Ni atom. The analysis of the transport properties of Rb2GeNiCl6 double perovskites involved examining both the temperature and chemical potential dependencies of thermoelectric coefficients, specifically focusing on the Seebeck coefficient, electrical conductivity, and figure of merit. Furthermore, our findings reveal that Rb2GeNiCl6 exhibits a figure of merit of ZT = 0.92 at room temperature, demonstrating its promising potential for thermoelectric and renewable energy applications. The study also investigates the optical and dielectric properties, unveiling substantial absorption and photoconductivity in the visible and UV regions, thereby endorsing their potential as promising lead-free candidates for optoelectronics and solar cell applications. The comprehensive investigation overall lends support to the potential use of this material in semiconductor spintronics, thermoelectric technology, optoelectronics, and other emerging technological domains.
SN - 2046-2069
ER -