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Effect of the lattice dynamics on the electronic structure of paramagnetic NiO within the disordered local moment picture
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Inst Eisenforsch GmbH, Germany.
NUST MISIS, Russia.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2018 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, no 3, article id 035152Article in journal (Refereed) Published
Abstract [en]

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 amajor impact on the electronic structure, reducing the band gap from similar to 3.5 eV at 600 K to similar 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 (similar to 1000 K), but as we get closer to the melting temperature vibrational effects become quite large and therefore should be included in the calculations.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 97, no 3, article id 035152
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-145131DOI: 10.1103/PhysRevB.97.035152ISI: 000423347500001OAI: oai:DiVA.org:liu-145131DiVA, id: diva2:1183657
Note

Funding Agencies|Swedish Research Council (VR) [2015-04391, 621-2011-4417, 330-2014-6336]; Ministry of Education and Science of the Russian Federation [14.Y26.31.0005, K2-2017-080]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Foundation for Strategic Research (SSF) through the future research leaders 6 program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]

Available from: 2018-02-19 Created: 2018-02-19 Last updated: 2018-03-09

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Mozafari, ElhamAlling, BjörnAbrikosov, Igor
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