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  Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture

Mozafari, E., Alling, B., Belov, M. P., & Abrikosov, I. A. (2018). Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture. Physical Review B, 97(3): 035152. doi:10.1103/PhysRevB.97.035152.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E7D4-B Version Permalink: http://hdl.handle.net/21.11116/0000-0001-E7D5-A
Genre: Journal Article

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Mozafari, Elham1, Author              
Alling, Björn2, 3, Author              
Belov, Maxim P.4, Author              
Abrikosov, Igor A.5, Author              
Affiliations:
1Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden, persistent22              
2Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
3Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
4Materials Modeling and Development Laboratory, NUST mISIS, Moscow, Russia, persistent22              
5Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              

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 Abstract: Using the disordered local moments approach in combination with the ab initio molecular dynamics method, we simulate the behavior of a paramagnetic phase of NiO at finite temperatures to investigate the effect of magnetic disorder, thermal expansion, and lattice vibrations on its electronic structure. In addition, we study its lattice dynamics. We verify the reliability of our theoretical scheme via comparison of our results with available experiment and earlier theoretical studies carried out within static approximations. We present the phonon dispersion relations for the paramagnetic rock-salt (B1) phase of NiO and demonstrate that it is dynamically stable. We observe that including the magnetic disorder to simulate the paramagnetic phase has a small yet visible effect on the band gap. The amplitude of the local magnetic moment of Ni ions from our calculations for both antiferromagnetic and paramagnetic phases agree well with other theoretical and experimental values. We demonstrate that the increase of temperature up to 1000 K does not affect the electronic structure strongly. Taking into account the lattice vibrations and thermal expansion at higher temperatures have a major impact on the electronic structure, reducing the band gap from ∼3.5 eV at 600 K to ∼2.5 eV at 2000 K. We conclude that static lattice approximations can be safely employed in simulations of the paramagnetic state of NiO up to relatively high temperatures (∼1000 K), but as we get closer to the melting temperature vibrational effects become quite large and therefore should be included in the calculations. © 2018 American Physical Society.

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Language(s): eng - English
 Dates: 2018-01-24
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.97.035152
BibTex Citekey: Mozafari2018
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 97 (3) Sequence Number: 035152 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008