### Abstract

We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean-field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

Original language | English |
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Article number | 235106 |

Pages (from-to) | 2351061-2351069 |

Number of pages | 9 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 67 |

Issue number | 23 |

Publication status | Published - Jun 2003 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*67*(23), 2351061-2351069. [235106].

**Ab initio electronic structure calculations of correlated systems : An EMTO-DMFT approach.** / Chioncel, L.; Vitos, L.; Abrikosov, I. A.; Kollár, J.; Katsnelson, M. I.; Lichtenstein, A. I.

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 67, no. 23, 235106, pp. 2351061-2351069.

}

TY - JOUR

T1 - Ab initio electronic structure calculations of correlated systems

T2 - An EMTO-DMFT approach

AU - Chioncel, L.

AU - Vitos, L.

AU - Abrikosov, I. A.

AU - Kollár, J.

AU - Katsnelson, M. I.

AU - Lichtenstein, A. I.

PY - 2003/6

Y1 - 2003/6

N2 - We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean-field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

AB - We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean-field theory (DMFT). The LSDA part is based on the exact muffin-tin orbital approach, meanwhile the DMFT uses a perturbation scheme that includes the T matrix with fluctuation exchange approximation. The current LSDA+DMFT implementation fulfills both self-energy and charge self-consistency requirements. We present results on the electronic structure calculations for bulk 3d transition metals (Cr, Fe, and Ni) and for Fe/Cr magnetic multilayers. The latter demonstrates the importance of the correlation effects for the properties of magnetic heterostructures.

UR - http://www.scopus.com/inward/record.url?scp=0345495633&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0345495633&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0345495633

VL - 67

SP - 2351061

EP - 2351069

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 23

M1 - 235106

ER -