Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems

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...

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Autores principales:	Alexey Kartsev, Sergey Malkovsky, Andrey Chibisov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	density functional theory 2D magnets CrI3 RuCl3 biquadratic exchange ferromagentism Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/4622395ff4284b1c9eb4b57b35e82f37
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id	oai:doaj.org-article:4622395ff4284b1c9eb4b57b35e82f37
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spelling	oai:doaj.org-article:4622395ff4284b1c9eb4b57b35e82f372021-11-25T18:31:14ZAnalysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems10.3390/nano111129672079-4991https://doaj.org/article/4622395ff4284b1c9eb4b57b35e82f372021-11-01T00:00:00Zhttps://www.mdpi.com/2079-4991/11/11/2967https://doaj.org/toc/2079-4991The 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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub></semantics></math></inline-formula> compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub></semantics></math></inline-formula> compound.Alexey KartsevSergey MalkovskyAndrey ChibisovMDPI AGarticledensity functional theory2D magnetsCrI3RuCl3biquadratic exchangeferromagentismChemistryQD1-999ENNanomaterials, Vol 11, Iss 2967, p 2967 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	density functional theory 2D magnets CrI3 RuCl3 biquadratic exchange ferromagentism Chemistry QD1-999
spellingShingle	density functional theory 2D magnets CrI3 RuCl3 biquadratic exchange ferromagentism Chemistry QD1-999 Alexey Kartsev Sergey Malkovsky Andrey Chibisov Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
description	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<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub></semantics></math></inline-formula> compounds. Further, it has been demonstrated how this exchange interplay leads to high-order effects for the magnetism of the 1L-RuCl<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>3</mn></msub></semantics></math></inline-formula> compound.
format	article
author	Alexey Kartsev Sergey Malkovsky Andrey Chibisov
author_facet	Alexey Kartsev Sergey Malkovsky Andrey Chibisov
author_sort	Alexey Kartsev
title	Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
title_short	Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
title_full	Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
title_fullStr	Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
title_full_unstemmed	Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems
title_sort	analysis of ionicity-magnetism competition in 2d-mx3 halides towards a low-dimensional materials study based on gpu-enabled computational systems
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/4622395ff4284b1c9eb4b57b35e82f37
work_keys_str_mv	AT alexeykartsev analysisofionicitymagnetismcompetitionin2dmx3halidestowardsalowdimensionalmaterialsstudybasedongpuenabledcomputationalsystems AT sergeymalkovsky analysisofionicitymagnetismcompetitionin2dmx3halidestowardsalowdimensionalmaterialsstudybasedongpuenabledcomputationalsystems AT andreychibisov analysisofionicitymagnetismcompetitionin2dmx3halidestowardsalowdimensionalmaterialsstudybasedongpuenabledcomputationalsystems
_version_	1718411012069130240

Analysis of Ionicity-Magnetism Competition in 2D-MX3 Halides towards a Low-Dimensional Materials Study Based on GPU-Enabled Computational Systems

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