Stability of the magnetic subsystem of 2D magnets from the method of the crystal orbital hamilton population

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Abstract

The densities of electronic states in quasi-two-dimensional vanadium nitrides have been studied using density functional theory and the method of the crystal orbital Hamilton population. The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds has been analyzed using the crystal orbital Hamilton population (COHP) algorithm. The calculation results and their analysis suggest that the formation of long-range magnetic order plays a role in the structural stabilization of magnetic quasi-two-dimensional transition metal nitrides. Comparing –COHP curves for different vanadium nitrides shows that the nitrogen stoichiometry in VxNy compounds affects the electronic properties and the nature of the chemical bond during the transition to the ferromagnetic state. Calculation data and total energies prove the structure-stabilizing effect of long-range magnetic ordering in quasi-two-dimensional vanadium-nitrogen compounds.

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About the authors

L. I. Kushchuk

Bauman Moscow State Technical University

Email: karec1@gmail.com
Russian Federation, Moscow

D. K. Veretimus

Bauman Moscow State Technical University

Email: karec1@gmail.com
Russian Federation, Moscow

P. V. Lega

Bauman Moscow State Technical University; Kotelnikov Institute of Radio Engineering and Electronics RAS; RUDN University

Email: karec1@gmail.com
Russian Federation, Moscow; Moscow; Moscow

A. Yu. Antonenkova

RUDN University

Email: karec1@gmail.com
Russian Federation, Moscow

A. I. Kartsev

Computing Center Far Eastern Branch RAS; Kotelnikov Institute of Radio Engineering and Electronics RAS; RUDN University

Author for correspondence.
Email: karec1@gmail.com
Russian Federation, Khabarovsk; Moscow; Moscow

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Supplementary files

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2. Fig. 1. Calculated structures of two-dimensional vanadium nitrides in the ground state, obtained by relaxation of the crystal structure, and the corresponding crystallographic planes in the bulk structure of VN: a — V2N, hexagonal lattice, 1T-phase; b — VN, tetragonal lattice, α-phase; c — VN2, hexagonal lattice, 1H-phase. Middle row — top view, bottom — side view. Atomic planes and corresponding unit cells are highlighted. Vanadium and nitrogen atoms are designated by large and small balls, respectively.

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3. Fig. 2. –COHP curve for V2N: a — non-magnetic state; b — ferromagnetic state (total value for spin-up and spin-down states).

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4. Fig. 3. –COHP curve for VN: a — non-magnetic state; b — ferromagnetic state (total value for spin-up and spin-down states).

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5. Fig. 4. –COHP curve for VN2: a — non-magnetic state; b — ferromagnetic state (total value for spin-up and spin-down states).

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