Abstract
The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.
Funding source: Science and Engineering Research Board
Award Identifier / Grant number: CRG/2020/004115
Acknowledgment
Authors acknowledge the Department of Computer Science and Engineering, IIT Kharagpur, and Dr. Gopal Dixit (Ultrafast Lab, Department of Physics, IIT Bombay) for computational facilities. Authors are grateful to Dr. Aurab Chakraborty for his help and suggestions. NR and SG acknowledges CSIR for SRF. Harshit acknowledges Dr. Pawan Goyal and IIT Kharagpur for computational facilities and for research fellowship.
Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
Research funding: This study was supported by the Science and Engineering Research Board (SERB), India, grant no. CRG/2020/004115.
Conflict of interest statement: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
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Supplementary Material
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