Tuning the magnetic anisotropy energy by external electric fields of CoPt dimers deposited on graphene
Literature Information
P. Ruiz-Díaz, C. Núñez-Valencia, M. Muñoz-Navia, E. Urrutia-Bañuelos, J. Dorantes-Dávila
In the framework of first-principles calculations, we comprehensively investigate the external electric-field (EF) manipulation of the magnetic anisotropy energy (MAE) of alloyed CoPt dimers deposited on graphene. In particular, we focus on the possibility of tuning the MAE barriers under the action of external EFs and on the effects of Co-substitution. Among the various considered structures, the lowest-energy configurations were the hollow-upright and top-upright, having the Co-atom closest to the graphene layer. The optimal and higher energy configurations were related to the electronic structure through the local density of states and hybridizations between the transition-metal (TM) atoms of the dimer and graphene. In contrast to Co2/graphene [M. Tanveer, J. Dorantes-Dávila and G. M. Pastor, Phys. Rev. B, 2017, 96(22), 224413.], the CoPt dimer having the hollow-upright ground-state configuration, exhibits a much lower value of the MAE (about |ΔE| ≃ 4.5 meV per atom) and the direction of the magnetization lies in the graphene layer. Moreover, we observe a spin-reorientation transition occurring at εz ≃ 0.5 V Å−1, which opens the possibility of inducing magnetization switching by external electric fields. The microscopic origin of the changes of the MAE associated with changes in the EF has been qualitatively related to the details of the electronic structure by analyzing the local density of states and to the spin-dependent electronic densities close to the Fermi energy. Finally, the role of local environment was quantified by performing electronic structure and magnetic calculations on several higher-energy structure configurations.
Related Literature
Identification of the specific, shutter-like conformational reorientation in a chiroptical switching polycarbodiimide by VCD spectroscopy
Christian Merten, Joseph D. DeSousa, Bruce M. Novak
DOI: 10.1039/C4CP01226G
Preference for a propellane motif in pure silicon nanosheets
S. Marutheeswaran, Pattath D. Pancharatna, Musiri M. Balakrishnarajan
DOI: 10.1039/C4CP01286K
A Co(ii)–Ru(ii) dyad relevant to light-driven water oxidation catalysis
Alejandro Montellano López, Mirco Natali, Erica Pizzolato, Claudio Chiorboli, Marcella Bonchio, Andrea Sartorel, Franco Scandola
DOI: 10.1039/C3CP55369H
The role of native defects in the transport of charge and mass and the decomposition of Li4BN3H10
Khang Hoang, Anderson Janotti, Chris G. Van de Walle
DOI: 10.1039/C4CP03677H
Si photoanode protected by a metal modified ITO layer with ultrathin NiOx for solar water oxidation
Ke Sun, Shaohua Shen, Justin S. Cheung, Xiaolu Pang, Namseok Park, Jigang Zhou, Yongfeng Hu, Zhelin Sun, Sun Young Noh, Conor T. Riley, Paul K. L. Yu, Sungho Jin
DOI: 10.1039/C4CP00033A
Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling
M. A. Gonzalez, E. Sanz, C. McBride, J. L. F. Abascal, C. Vega, C. Valeriani
DOI: 10.1039/C4CP02817A
Excitation wavelength dependence of the charge separation pathways in tetraporphyrin-naphthalene diimide pentads
Diego Villamaina, Melissa M. A. Kelson, Sheshanath V. Bhosale, Eric Vauthey
DOI: 10.1039/C3CP54871F
Photocatalytic reduction of CO2 into hydrocarbon solar fuels over g-C3N4–Pt nanocomposite photocatalysts
Ke Wang, Wei Xiao, Bei Cheng
DOI: 10.1039/C4CP00133H
The effect of the reactant internal excitation on the dynamics of the C+ + H2 reaction
D. Herráez-Aguilar, P. G. Jambrina, M. Menéndez, J. Aldegunde, R. Warmbier, F. J. Aoiz
DOI: 10.1039/C4CP03289F
Where does the water go? A computational study on the reactivity of a ruthenium(v) oxo complex (bpc)(bpy)RuVO
Ying Wang, Mårten S. G. Ahlquist
DOI: 10.1039/C4CP01183J
You might also like
What precautions should be taken when handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2)?
When handling lithium chloride hydrate (1:1:1) (CAS: 16712-20-2), it is importan...
Is 4-(4H-1,2,4-Triazol-4-yl)piperidine (CAS: 690261-92-8) safe?
4-(4H-1,2,4-Triazol-4-yl)piperidine is generally considered safe for use in phar...
How should waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) be handled?
Waste containing 1,3-Thiazole-2-carboxamide (CAS: 16733-85-0) should be collecte...
What regulatory guidelines apply to 5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3)?
5-(Difluoromethyl)-2-fluorobenzonitrile (CAS: 934175-58-3) is subject to regulat...
How is Methyl 3-acetamido-2-thiophenecarboxylate (CAS: 22288-79-5) typically synthesized?
Methyl 3-acetamido-2-thiophenecarboxylate can be synthesized by the reaction of ...
What is 4-Isoquinolinecarbonitrile (CAS: 34846-65-6)?
4-Isoquinolinecarbonitrile is a chemical compound with the CAS number 34846-65-6...
How should Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) be stored?
Store Methyl 1H-1,2,3-triazole-4-carboxylate (CAS: 877309-59-6) in a cool, dry p...
What regulatory guidelines apply to 6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8)?
6-Bromo[1,3]thiazolo[5,4-b]pyridin-2-amine (CAS: 1160791-13-8) is subject to the...
Is (2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) safe?
(2S,3S)-2-Ammonio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CAS: 23651-95-8) ...
What are the physical and chemical properties of 7-bromo-3-methyl-3,4-dihydroquinazolin-4-one (CAS: 1293987-84-4)?
7-Bromo-3-methyl-3,4-dihydroquinazolin-4-one is a solid with a crystalline form....
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










![5,10-Dihydroindeno[2,1-a]indene structure 5,10-Dihydroindeno[2,1-a]indene structure](https://static.chemtradehub.com/structs/654/6543-29-9-71ca.webp)


![1-[4-(4-Methyl-1H-imidazol-1-yl)phenyl]ethanone structure 1-[4-(4-Methyl-1H-imidazol-1-yl)phenyl]ethanone structure](https://static.chemtradehub.com/structs/142/142161-53-3-7f55.webp)
