scholarly journals The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers

2018 ◽  
Vol 20 (10) ◽  
pp. 7112-7124 ◽  
Author(s):  
A. Pérez-Guardiola ◽  
M. E. Sandoval-Salinas ◽  
D. Casanova ◽  
E. San-Fabián ◽  
A. J. Pérez-Jiménez ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Organic Molecules ◽  
Correlation Effects ◽  
Combined Approach ◽  
Electron Correlation Effects ◽  
Carbon Nanorings ◽  
Radical Character

We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts by a combined approach based on FT-DFT and RAS-SF methods.

scholarly journals Electron correlation effects on exchange interactions and spin excitations in 2D van der Waals materials

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Liqin Ke ◽  
Mikhail I. Katsnelson
Keyword(s):  
Electron Correlation ◽  
Van Der Waals ◽  
Magnetic Interactions ◽  
High Symmetry ◽  
Electron Correlations ◽  
Correlation Effects ◽  
Spin Excitations ◽  
Electron Correlation Effects ◽  
Van Der Waals Materials

AbstractDespite serious effort, the nature of the magnetic interactions and the role of electron-correlation effects in magnetic two-dimensional (2D) van der Waals materials remains elusive. Using CrI3 as a model system, we show that the calculated electronic structure including nonlocal electron correlations yields spin excitations consistent with inelastic neutron-scattering measurements. Remarkably, this approach identifies an unreported correlation-enhanced interlayer super-superexchange, which rotates the magnon Dirac lines off, and introduces a gap along the high-symmetry Γ-K-M path. This discovery provides a different perspective on the gap-opening mechanism observed in CrI3, which was previously associated with spin–orbit coupling through the Dzyaloshinskii–Moriya interaction or Kitaev interaction. Our observation elucidates the critical role of electron correlations on the spin ordering and spin dynamics in magnetic van der Waals materials and demonstrates the necessity of explicit treatment of electron correlations in the broad family of 2D magnetic materials.

scholarly journals Theoretical and experimental study of non-stoichiometric SrRuO3 : a role of oxygen vacancies in electron correlation effects

2013 ◽  
Vol 53 (3) ◽  
pp. 150-156 ◽  
Author(s):  
Šarūnas Masys ◽  
Valdas Jonauskas ◽  
Sergej Grebinskij ◽  
Sigitas Mickevičius ◽  
Vidas Pakštas ◽  
...  
Keyword(s):  
Experimental Study ◽  
Electron Correlation ◽  
Oxygen Vacancies ◽  
Correlation Effects ◽  
Electron Correlation Effects

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects
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