Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study

Slobodchikov, Anatoly A.; Nekrasov, Igor A.; Begunovich, Lyudmila V.; Makarov, Ilya A.; Korshunov, Maxim M.; Ovchinnikov, Sergey G.

doi:10.3390/ma16020658

Open AccessArticle

Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study

by

Anatoly A. Slobodchikov

^1,*

,

Igor A. Nekrasov

¹

,

Lyudmila V. Begunovich

^2,3

,

Ilya A. Makarov

³

,

Maxim M. Korshunov

³

and

Sergey G. Ovchinnikov

³

¹

Institute of Electrophysics, Russian Academy of Sciences, Ural Branch, 620016 Yekaterinburg, Russia

²

Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia

³

Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia

^*

Author to whom correspondence should be addressed.

Materials 2023, 16(2), 658; https://doi.org/10.3390/ma16020658

Submission received: 25 November 2022 / Revised: 23 December 2022 / Accepted: 1 January 2023 / Published: 10 January 2023

(This article belongs to the Special Issue Advances in Superconducting Materials)

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Abstract

CuO

atomic thin monolayer (

mlCuO

) was synthesized recently. Interest in the

mlCuO

is based on its close relation to

{CuO}_{2}

layers in typical high temperature cuprate superconductors. Here, we present the calculation of the band structure, the density of states and the Fermi surface of the flat

mlCuO

as well as the corrugated

mlCuO

within the density functional theory (DFT) in the generalized gradient approximation (GGA). In the flat

mlCuO

, the

Cu

-

3 d_{x^{2} - y^{2}}

band crosses the Fermi level, while the

Cu

-

3 d_{x z, y z}

hybridized band is located just below it. The corrugation leads to a significant shift of the

Cu

-

3 d_{x z, y z}

hybridized band down in energy and a degeneracy lifting for the

Cu

-

3 d_{x^{2} - y^{2}}

bands. Corrugated

mlCuO

is more energetically favorable than the flat one. In addition, we compared the electronic structure of the considered

CuO

monolayers with bulk

CuO

systems. We also investigated the influence of a crystal lattice strain (which might occur on some interfaces) on the electronic structure of both

mlCuO

and determined the critical strains of topological Lifshitz transitions. Finally, we proposed a number of different minimal models for the flat and the corrugated

mlCuO

using projections onto different Wannier functions basis sets and obtained the corresponding Hamiltonian matrix elements in a real space.

Keywords: CuO monolayer; band structure; DFT; minimal orbital model; Wannier functions projections

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MDPI and ACS Style

Slobodchikov, A.A.; Nekrasov, I.A.; Begunovich, L.V.; Makarov, I.A.; Korshunov, M.M.; Ovchinnikov, S.G. Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study. Materials 2023, 16, 658. https://doi.org/10.3390/ma16020658

AMA Style

Slobodchikov AA, Nekrasov IA, Begunovich LV, Makarov IA, Korshunov MM, Ovchinnikov SG. Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study. Materials. 2023; 16(2):658. https://doi.org/10.3390/ma16020658

Chicago/Turabian Style

Slobodchikov, Anatoly A., Igor A. Nekrasov, Lyudmila V. Begunovich, Ilya A. Makarov, Maxim M. Korshunov, and Sergey G. Ovchinnikov. 2023. "Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study" Materials 16, no. 2: 658. https://doi.org/10.3390/ma16020658

APA Style

Slobodchikov, A. A., Nekrasov, I. A., Begunovich, L. V., Makarov, I. A., Korshunov, M. M., & Ovchinnikov, S. G. (2023). Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study. Materials, 16(2), 658. https://doi.org/10.3390/ma16020658

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Electronic Structure and Minimal Models for Flat and Corrugated CuO Monolayers: An Ab Initio Study

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