Magnetic properties of C–N planar structures: d0 ferromagnetism and half-metallicity

Literature Information

Publication Date 2015-11-06
DOI 10.1039/C5CP04926A
Impact Factor 3.676
Authors

W. H. Brito, Joice da Silva-Araújo, H. Chacham


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Abstract

We investigate, from first principles calculations, the magnetic properties of planar carbon nitride structures with the lowest formation energies within twenty eight distinct stoichiometries and porosities. Surprisingly, we find that 3/4 of the low-energy carbon nitride structures present energetically favorable magnetic phases, and that more than 3/10 are ferromagnetic. This suggests that d0 magnetism is a usual feature in this class of materials. Notably, within the energetically favorable ferromagnetic structures, we find that two structures have very high stabilization energies for ferromagnetic order, one having the highest predicted so far for this class of materials. We also find that several structures are half-metals, and one structure is half-zero-gap semiconductor (semicondutor in one spin channel, and graphene-like in the other channel).

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

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