Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations
 
research article

Magnetic exchange interactions in monolayer CrI3 from many-body wavefunction calculations

Pizzochero, Michele  
•
Yadav, Ravi  
•
Yazyev, Oleg, V  
July 1, 2020
2D Materials

The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation magneto-optoelectronic devices. In this respect, a detailed understanding of the microscopic interactions underlying the magnetic response of these crystals is of primary importance. Here, we combine model Hamiltonians with multireference configuration interaction wavefunctions to accurately determine the strength of the spin couplings in the prototypical single-layer magnet CrI3. Our calculations identify the (ferromagnetic) Heisenberg exchange interaction J = -1.44 meV as the dominant term, being the inter-site magnetic anisotropies substantially weaker. We also find that single-layer CrI3 features an out-of-plane easy axis ensuing from a single-ion anisotropy A = -0.10 meV, and predict g-tensor in-plane components gxx=gyy=1.90g(zz) = 1.92. In addition, we assess the performance of a dozen widely used density functionals against our accurate correlated wavefunctions calculations and available experimental data, thereby establishing reference results for future first-principles investigations. Overall, our findings offer a firm theoretical ground to recent experimental observations.

  • Details
  • Metrics
Type
research article
DOI
10.1088/2053-1583/ab7cab
Web of Science ID

WOS:000531235800001

Author(s)
Pizzochero, Michele  
•
Yadav, Ravi  
•
Yazyev, Oleg, V  
Date Issued

2020-07-01

Publisher

IOP PUBLISHING LTD

Published in
2D Materials
Volume

7

Issue

3

Article Number

035005

Subjects

Materials Science, Multidisciplinary

•

Materials Science

•

quantum magnetism

•

2d materials

•

quantum chemistry

•

heisenberg spin hamiltonian

•

generalized gradient approximation

•

electron-gas

•

2d materials

•

antiferromagnetism

•

superconductivity

•

ferromagnetism

•

behavior

•

crystal

•

state

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
May 22, 2020
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/168864
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés