Effect of electron correlations on structural phase stability, magnetism, and spin-dependent transport in CeMnNi4
IR@CECRI: CSIR-Central Electrochemical Research Institute, Karaikudi
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| Title |
Effect of electron correlations on structural phase stability, magnetism, and spin-dependent transport in CeMnNi4
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| Creator |
Bahramy, M.S.
Murugan, P. Das, G.P. Kawazoe, Y. |
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| Subject |
Functional Materials
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| Description |
First-principles calculations are carried out to study the effect of electron correlations on relative structural
stability, magnetism, and spin-dependent transport in CeMnNi4 intermetallic compound. The correct description
of Coulomb repulsion of Mn 3d electrons is shown to play a crucial role in reproducing the experimentally
observed cubic phase of CeMnNi4 as well as its relatively high degree of transport spin polarization
��66%�. These are the two fundamental properties of this compound which conventional density-functional
theory approaches fail to predict correctly. The reason for this failure is attributed to an extreme overdelocalization
of Mn 3d charges causing a strong d-d hybridization between Mn and Ni atoms in the orthorhombic
phase. Such an artificial hybridization, in turn, lowers the relative total energy of the orthorhombic phase with
respect to the cubic one. It also leads to an incorrect carrier concentration and mobility at the Fermi level and,
consequently, yields much lower degree of transport spin polarization for this nearly half-metallic compound.
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| Publisher |
The American Physical Society
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| Date |
2010
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| Type |
Article
PeerReviewed |
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| Format |
application/pdf
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| Identifier |
http://cecri.csircentral.net/535/1/2010-122.pdf
Bahramy, M.S. and Murugan, P. and Das, G.P. and Kawazoe, Y. (2010) Effect of electron correlations on structural phase stability, magnetism, and spin-dependent transport in CeMnNi4. PHYSICAL REVIEW, 81. ISSN 1098-0121 |
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| Relation |
http://cecri.csircentral.net/535/
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