Two-dimensional binary transition metal nitride <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>M</mml:mi><mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:math> ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>M</mml:mi></mml:math> = V, Cr, Mn, Fe, Co) with a graphenelike structure and strong magnetic properties
نویسندگان
چکیده
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M{\mathrm{N}}_{4}$ ($M$ = metal) monolayers, which are nitrides planar structure, made up units aligned in rhombic square patterns. The structural lattices have robust stability good compatibility different atoms, underlying mechanism combination $s{p}^{2}$ hybridization, coordinate bond, $\ensuremath{\pi}$ conjugation. With atom changing from V, Cr, Mn, Fe to Co, total charge system increases by one electron turn, results continuous adjustability electronic properties. ligand field another feature lattices, brings about special splitting five suborbitals $3d$ gives rise magnetism. Moreover, room-temperature ferromagnetism square-${\mathrm{CoN}}_{4}$ monolayer Curie temperatures 321 K determined solving Heisenberg model combined Monte Carlo method.
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ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.106.235402