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Aspects of simulating metal-insulator transitions in CrS and CoS

  • A. A. Lavrentyev
  • B. V. Gabrelian
  • P. N. Shkumat
  • I. Ya. Nikiforov
Proceedings of the International Symposium “Environments with Structural and Magnetic Ordering” Multiferroics 4
  • 49 Downloads

Abstract

The electron-energy structure of CrS and CoS monosulfides at a temperature of 0 K is investigated theoretically using the augmented plane wave approach in combination with the WIEN2k program code. Computations of the total and partial densities of electron states are performed in the LDA + U approximation with allowance for the antiferromagnetic ordering of magnetic moments of 3d-metal atoms. In our models, the optical forbidden band gap E g in the CrS compound emerges in the monoclinic crystal structure but is missing from the NiAs structure. For the CoS compound in the NiAs structure, computations of the electron-energy structure are performed for both the highand low-spin configurations of the Co atom’s 3d 7 shell. The optically forbidden E g band gap appears in the high-spin configuration with strong correlations of d-electrons, while CoS remains a conductor in the low-spin configuration.

Keywords

Spin Polarization Nonlocal Parameter Metallic Conduction Spin Configuration Strong Electron Correlation 
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References

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Copyright information

© Allerton Press, Inc. 2014

Authors and Affiliations

  • A. A. Lavrentyev
    • 1
  • B. V. Gabrelian
    • 1
  • P. N. Shkumat
    • 1
  • I. Ya. Nikiforov
    • 1
  1. 1.Don State Technical UniversityRostov-on-DonRussia

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