Spin density wave instabilities in the NbS2 monolayer

In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating tra...

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Autores principales: Vildosola, Verónica L., Llois, Ana María
Publicado: 2016
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699950_v93_n9_p_Guller
http://hdl.handle.net/20.500.12110/paper_24699950_v93_n9_p_Guller
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_24699950_v93_n9_p_Guller2023-06-08T16:36:13Z Spin density wave instabilities in the NbS2 monolayer Vildosola, Verónica L. Llois, Ana María In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition. © 2016 American Physical Society. Fil:Vildosola, V.L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699950_v93_n9_p_Guller http://hdl.handle.net/20.500.12110/paper_24699950_v93_n9_p_Guller
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description In the present work, we study the magnetic properties of the NbS2 monolayer by first-principles calculations. The transition metal dichalcogenides (TMDCs) are a family of laminar materials presenting exciting properties such as charge density waves (CDWs), superconductivity, and metal-insulating transitions. 2H-NbS2 is a particular case within the family, because it is the only one that is a superconductor without exhibiting a CDW order. Although no long-range magnetic order was experimentally observed in the TMDCs, we show here that the single monolayer of NbS2 is on the verge of a spin density wave (SDW) phase. Our calculations indicate that a wavelike magnetic order is stabilized in the NbS2 monolayer in the presence of magnetic defects or within zigzag nanoribbons, due to the presence of unpaired electrons. We calculate the real part of the bare electronic susceptibility and the corresponding nesting function of the clean NbS2 monolayer, showing that there are strong electronic instabilities at the same wave vector associated with the calculated SDWs, also corresponding with one of the main nesting vectors of the Fermi surface. We conclude that the physical mechanism behind the spin-wave instabilities are the nesting properties, accentuated by the quasi-2D character of this system, and the rather strong Coulomb interactions of the 4d band of the Nb atom. We also estimate the amplitude of the spin fluctuations and find that they are rather large, as expected for a system on the verge of a quantum critical transition. © 2016 American Physical Society.
author Vildosola, Verónica L.
Llois, Ana María
spellingShingle Vildosola, Verónica L.
Llois, Ana María
Spin density wave instabilities in the NbS2 monolayer
author_facet Vildosola, Verónica L.
Llois, Ana María
author_sort Vildosola, Verónica L.
title Spin density wave instabilities in the NbS2 monolayer
title_short Spin density wave instabilities in the NbS2 monolayer
title_full Spin density wave instabilities in the NbS2 monolayer
title_fullStr Spin density wave instabilities in the NbS2 monolayer
title_full_unstemmed Spin density wave instabilities in the NbS2 monolayer
title_sort spin density wave instabilities in the nbs2 monolayer
publishDate 2016
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_24699950_v93_n9_p_Guller
http://hdl.handle.net/20.500.12110/paper_24699950_v93_n9_p_Guller
work_keys_str_mv AT vildosolaveronical spindensitywaveinstabilitiesinthenbs2monolayer
AT lloisanamaria spindensitywaveinstabilitiesinthenbs2monolayer
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