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Description
A theoretical investigation of electronic and magnetic properties of La2NiRuO6 is studied through density functional theory (DFT) using plane augmented wave method and Monte Carlo simulations. Spin-polarized first-principles calculations are carried out within the DFT+U framework to properly account for electronic correlations associated with the Ni-3d and Ru-4d states. The analysis of the electronic band structure shows that this compound is a narrow band gap semiconductor (0.57 eV) exhibiting antiferromagnetic behavior. Magnetic exchange interactions are obtained by mapping total energies onto an effective Heisenberg Hamiltonian using Wannier-based methods. These exchange parameters are then used as input for classical Monte Carlo simulations to investigate the finite-temperature magnetic properties, that is, magnetization and magnetic susceptibility. The simulation revealed that the compound has a low critical temperature, TN = 27.3K. The results obtained are in good agreement with the experimental ones. These results clarify the microscopic mechanisms responsible for magnetic ordering and reveal the competition between different exchange pathways mediated through the Ni–O–Ru superexchange network. This work reports on the overall results of the combined first principles and statistical-mechanics approach, which provides a coherent understanding of the relationship between structure, electronic properties, and magnetism in La2NiRuO6.
| Apply for student award at which level: | PhD |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |