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Cr and Mn play intriguing roles in determining the magnetic properties of CoFeNi-based high-entropy alloys (HEA). In this study, we tune the stoichiometric Mn composition to systematically explore the magnetic properties of (CoCrFeNi)1−xMnx HEAs. We observe a change from ferro-to ferrimagnetism due to the incorporation of Mn atoms into the CoCrFeNi HEA. In addition, we measure an 81% reduction in magnetization with the incorporation of 7.6 (2)% Mn atoms. Such a significant reduction in magnetization cannot be solely explained by the effect of the inversed moments on the Mn atoms. Hence, we propose a mechanism whereby the Mn atoms flip the moments of neighboring atoms, which results in the magnetization reduction observed in the CoFeNi-based HEAs.

The acceleration of parallel high-throughput first-principle calculations in the context of 3D (three dimensional) periodic boundary conditions for low-dimensional systems, and particularly 2D materials, is an important issue for new material design. Where the scalability rapidly deflated due to the use of large void unit cells along with a significant number of atoms, which should mimic layered structures in the vacuum space. In this report, we explored the scalability and performance of the Quantum ESPRESSO package in the hybrid central processing unit - graphics processing unit (CPU-GPU) environment. The study carried out in the comparison to CPU-based systems for simulations of 2D magnets where significant improvement of computational speed was achieved based on the IBM ESSL SMP CUDA library. As an example of physics-related results, we have computed and discussed the ionicity-covalency and related ferro- (FM) and antiferro-magnetic (AFM) exchange competitions computed for some CrX3 compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl3 compound.

The acceleration of parallel high-throughput first-principle calculations in the context of 3D (three dimensional) periodic boundary conditions for low-dimensional systems, and particularly 2D materials, is an important issue for new material design. Where the scalability rapidly deflated due to the use of large void unit cells along with a significant number of atoms, which should mimic layered structures in the vacuum space. In this report, we explored the scalability and performance of the Quantum ESPRESSO package in the hybrid central processing unit - graphics processing unit (CPU-GPU) environment. The study carried out in the comparison to CPU-based systems for simulations of 2D magnets where significant improvement of computational speed was achieved based on the IBM ESSL SMP CUDA library. As an example of physics-related results, we have computed and discussed the ionicity-covalency and related ferro- (FM) and antiferro-magnetic (AFM) exchange competitions computed for some CrX 3 compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl 3 compound. [ABSTRACT FROM AUTHOR]