Total Energy Calculation for Spin-Density-Wave Chromium

Journal of the Physical Society of Japan

Volumn 67, Issue 5, 1998, Pages 1776-1783

  Hirai, Kunitomo ^a  

^a NARA MEDICAL UNIVERSITY   (Japan)

Author keywords

Chromium; Electronic structure; First principles calculation; Spin density wave

Indexed keywords

EID: 0032339733     PISSN: 00319015     EISSN: None     Source Type: Journal    
DOI: 10.1143/JPSJ.67.1776     Document Type: Article

References (20)

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5. See, for example, M. Uhl, L. M. Sandratskii and J. Kübler: J. Magn. Magn. Mater. 103 (1992) 314.
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10. The results of the calculation, in principle, ought to be the same irrespective of the choice of the unit cell, but there are slight differences between them which may be ascribed to the estimation of the lattice Green functions in KKR matrices; the lattice Green functions are obtained through the Ewald sum method, which involves uncertainty with respect to the partition of real and reciprocal lattice summations.
11. A similar behavior is reported in V. L. Moruzzi and P. M. Marcus: Phys. Rev. B 42 (1990) 8361.
12. V. L. Moruzzi, J. F. Janak and A. R. Williams: Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
13. K. Hirai: J. Phys. Soc. Jpn. 62 (1993) 690.
14. 2, but the number of the inequivalent matrix elements is proportional to 3(p - 1) in the case of the calculation that takes no account of SW, where p is the number of atoms in the unit cell.
15. The radius of the muffin-tin sphere is set to be in accordance with the modulation of the lattice spacing, and adjacent muffin-tin spheres do not always touch each other. Other treatments for the radius of the muffin-tin sphere are possible, but the conclusion mentioned in the text may not be altered. Details of the calculation that takes account of SW will be discussed elsewhere.
16. 1 in a rough estimation on the analogy of the discussion given by T. Jo and K. Hirai: J. Phys. Soc. Jpn. 55 (1986) 2017.
17. T. Oguchi and A. J. Freeman: J. Magn. Magn. Mater. 46 (1984) L1.
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19. T. Asada: private communication.
20. K. Hirai: J. Phys. Soc. Jpn. 65 (1996) 586.