Robust half-metallic antiferromagnets LaAVOs O6 and LaAMoY O6 (A=Ca, Sr,Ba; Y=Re, Tc) from first-principles calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 6, 2006, Pages

  Wang, Y K ^a   Guo, G Y ^b,c  

^a TAJEN INSTITUTE OF TECHNOLOGY   (Taiwan)

^b NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^c CHINESE UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33644500472     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.064424     Document Type: Article

References (34)

1. R. A. de Groot, F. M. Müeller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.50.2024 50, 2024 (1983).
2. A. Yanase and K. Siratori, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.53.312 53, 312 (1984).
3. K. Schwarz, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/16/ 9/002 16, L211 (1986).
4. J.-H. Park, E. Vescovo, H.-J. Kim, C. Kwon, R. Ramesh, and T. Venkatesan, Nature (London) NATUAS 0028-0836 10.1038/33883 392, 794 (1998).
5. K.-I. Kobayashi, T. Kimura, H. Sawada, K. Terakura, and Y. Tokura, Nature (London) NATUAS 0028-0836 10.1038/27167 395, 677 (1998).
6. W. E. Pickett and J. S. Moodera, Phys. Today PHTOAD 0031-9228 54, 39 (2001).
7. H.-T. Jeng and G. Y. Guo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.094438 67, 094438 (2003).
8. H. van Leuken and R. A. de Groot, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.1171 74, 1171 (1995).
9. W. E. Pickett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77. 3185 77, 3185 (1996).
10. R. E. Rudd and W. E. Pickett, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.557 57, 557 (1998).
11. W. E. Pickett, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.10613 57, 10613 (1998).
12. M. S. Park, S. K. Kwon, and B. I. Min, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.100403 64, 100403 (R) (2001).
13. J. H. Park, S. K. Kwon, and B. I. Min, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.174401 65, 174401 (2002).
14. J. Androulakis, N. Katsarakis, and J. Giapintzakis, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(02)00490-8 124, 77 (2002).
15. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964);
16. W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
17. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
18. O. K. Andersen, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.12.3060 12, 3060 (1975).
19. D. D. Koelling and G. O. Arbman, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/5/11/016 5, 2041 (1975).
20. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J.Luitz, WIEN2K, An Augmented Plane Wave1 Local Orbitals Program for Calculating Crystal Properties (Techn. University Wien, Austria, 2002).
21. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.16223 49, 16223 (1994).
22. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994);
23. G. Kresse and D. Joubert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
24. G. Kresse, and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.13115 48, 13115 (1993);
25. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996);
26. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
27. H. Wu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.125126 64, 125126 (2001).
28. R. S. Liu (private communication).
29. H. L. Skriver, The LMTO Method (Springer-Verlag, Berlin, 1984), Tables 10.1 and 10.2.
30. Note that if there are high peaks on both sides of the Fermi level and the intra-atomic exchange interaction is sufficiently strong, the system might transit to a high spin magnetic state (Ref.) even though the standard Stoner criterion is not fulfilled. Nevertheless, since the intra-atomic exchange interaction for both the V and Ru atoms is only moderate [see, e.g., J. F. Janak, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.16.255 16, 255 (1977)], we believe that this metamagnetic transition would not occur in LaAVRu O6, as our explicit spin-polarized calculations have shown.
31. M. Cyrot and M. Lavagna, J. Phys. (Paris) JOPQAG 0302-0738 40, 763 (1979).
32. C. Zener, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.82.403 82, 403 (1951).
33. I. V. Solovyev and K. Terakura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.2959 82, 2959 (1999).
34. I. V. Solovyev, and K. Terakura, in Electronic Structure and Magnetism of Complex Materials, edited by, D. J. Singh, and, D. A. Papaconstantopoulos, (Springer-Verlag, Berlin, 2003).