Magnetic correlations in single-layer NbSe2
[ X ]
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
NLM (Medline)
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
By means of spin-resolved density functional theory calculations using both atomic orbitals and plane-wave basis codes, we study the electronic and magnetic ground state of single-layer NbSe2. We find that, for all the functionals considered, the most stable solution in this two-dimensional (2D) superconductor is the ferrimagnetic ground state with a magnetic moment of 1.09 ?Bat the Nb atoms and of 0.05 ?Bat the Se atoms pointing in the opposite direction. Our calculations show that the ferrimagnetic state precludes the development of charge density wave (CDW) order and their coexistence in the single-layer limit, unless graphene is considered as a substrate. The spin-resolved calculated density of states (DOS), a key fingerprint of the electronic and magnetic structure of a material, unambiguously reproduces the experimental DOS measured by scanning tunneling spectroscopy in single-layer NbSe2. Our work sets magnetism into play in this prototypical correlated 2D material, which is crucial to understand the formation mechanisms of 2D superconductivity and CDW order.
Açıklama
*Bölen, Emre ( Aksaray, Yazar )
Anahtar Kelimeler
Charge Density Wave, Density Functional Theory, Magnetism, Scanning Tunneling Microscopy/spectroscopy, Transition Metal Dichalcogenide
Kaynak
Journal of physics. Condensed matter : an Institute of Physics journal
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
33
Sayı
29
