Transport, optical, and electronic properties of the half-metal (formula presented)

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 1, 1999, Pages 411-418

  Mazin, I I ^a   Singh, D J ^a   Ambrosch Draxl, Claudia ^b  

^a NAVAL RESEARCH LABORATORY   (United States)

^b UNIVERSITY OF GRAZ   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000898244     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.411     Document Type: Article

References (35)

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16. data quoted in H. Brändle, D. Weller, S. S. P. Parkin, J. C. Scott, P. Fumagalli, W. Reim, R. J. Gambino, R. Ruf, and G. Güntherodt, Phys. Rev. B 46, 13 889 (1992).
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19. In Ref. 9 a value and (Formula presented) was deduced by comparing the distance between the maxima in photoemission and in BIS spectra (Formula presented) with the distance between the maxima in occupied and unoccupied DOS in LSDA calculations of Ref. 1 (Formula presented) Since the splitting between occupied and empty d states is mostly due to exchange and crystal field, this procedure is somewhat uncertain, however.
20. See Ref. 7 for detailed discussion of the hybridization-induced reduction of U effect in (Formula presented)
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24. We use the standard tetragonal symmetry notations; the points (Formula presented) and R have coordinates, in units of (Formula presented) (000),(001),(100),(110), (101), and (111), respectively.
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28. Although (Formula presented) is tetragonal with (Formula presented) its electronic structure is quasi-isotropic, with (Formula presented) Surprisingly, the pseudopotential calculations of Lewis et al. (Ref. 6) yielded an opposite anisotropy of 1.13. Since they do not show their band structure we cannot comment on this discrepancy, but emphasize that in our calculations (Formula presented) as a function of the Fermi energy was less than one for the whole valence band in either spin channel. Anisotropy even increases away from the Fermi level, because states there are mainly of oxygen and/or Cr (Formula presented) character. The bands that cross the Fermi level are predominantly (Formula presented) states of (Formula presented) symmetry (as noted by Korotin et al.7), and they are highly dispersive in all three directions. (We find all these bands to be predominantly of Cr d character, with strong admixture of the oxygen character; in Ref. 7 one of these bands was identified as a predominantly oxygen band, probably due to a larger oxygen atomic sphere radius.)
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31. In the experiment reported in Ref. 11 this polarization was likely to be overweighted in the reflectivity [D.N. Basov (private communication)].
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33. Applying quasiisotropic Kramers-Kronig analysis to optically anisotropic polycrystalline samples may even create artificial peaks in the optical conductivity, see e.g., I. I. Mazin, E. G. Maksimov, S. N. Rashkeev, S. Y. Savrasov, and Y. A. Uspenski, JETP Lett. 47, 113 (1988).
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35. From LMTO calculations. We did not perform LAPW calculations for the antiferromagnetic ordering.