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Exchange interactio...
Exchange interactions of CaMnO3 in the bulk and at the surface
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- Keshavarz, Samara (author)
- Uppsala universitet,Materialteori
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- Kvashnin, Yaroslav O. (author)
- Uppsala universitet,Materialteori
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- Rodrigues, Debora C. M. (author)
- Uppsala universitet,Materialteori,Fed Univ Para, Fac Fis, BR-66075110 Belem, Para, Brazil.
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- Pereiro, Manuel (author)
- Uppsala universitet,Materialteori
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- Di Marco, Igor (author)
- Uppsala universitet,Materialteori
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- Autieri, Carmine (author)
- Uppsala universitet,Materialteori
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- Nordström, Lars (author)
- Uppsala universitet,Materialteori
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- Solovyev, I. V. (author)
- atl Inst Mat Sci, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan.; Ural Fed Univ, Dept Theoret Phys & Appl Math, Mira St 19, Ekaterinburg 620002, Russia.
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- Sanyal, Biplab (author)
- Uppsala universitet,Materialteori
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- Eriksson, Olle, 1960- (author)
- Uppsala universitet,Materialteori
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(creator_code:org_t)
- 2017
- 2017
- English.
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In: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 95
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- We present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the effective exchange parameters (Jij ' s) using the magnetic force theorem. We find that the effects of geometrical relaxation at the surface as well as the change of crystal field are very strong and are able to influence the lower-energymagnetic configuration. In particular, our analysis reveals that the exchange interaction between the Mn atoms belonging to the surface and the subsurface layers is very sensitive to the structural changes. An earlier study [A. Filippetti and W. E. Pickett, Phys. Rev. Lett. 83, 4184 (1999)] suggested that this coupling is ferromagnetic and gives rise to the spin-flip (SF) process on the surface of CMO. In our work, we confirm their finding for an unrelaxed geometry, but once the structural relaxations are taken into account, this exchange coupling changes its sign. Thus, we suggest that the surface of CMO should have the same G-type antiferromagnetic order as in the bulk. Finally, we show that the suggested SF can be induced in the system by introducing an excess of electrons.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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Keshavarz, Samar ...
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Kvashnin, Yarosl ...
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Rodrigues, Debor ...
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Pereiro, Manuel
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Di Marco, Igor
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Autieri, Carmine
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Nordström, Lars
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Solovyev, I. V.
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Sanyal, Biplab
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Eriksson, Olle, ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
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Physical Review ...
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Uppsala University