Surface magnetism of Rh(001) from LDA+U calculations

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 10, 2006, Pages

  Stojic N ^a   Binggeli, N ^a,b   Altarelli, M ^a,c  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c EUROPEAN XFEL GMBH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33644941564     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.100405     Document Type: Article

References (34)

1. A. Goldoni, A. Baraldi, G. Comelli, S. Lizzit, and G. Paolucci, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3156 82, 3156 (1999).
2. A. Goldoni, A. Baraldi, M. Barnaba, G. Comelli, S. Lizzit, and G. Paolucci, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00221-1 454, 925 (2000).
3. S. C. Wu, K. Garrison, A. M. Begley, F. Jona, and P. D. Johnson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14081 49, R 14081 (1994).
4. See, for example: A. Eichler, J. Hafner, J. Furthmuller, and G. Kresse, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(95)00906-X 346, 300 (1996).
5. J.-H. Cho and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.1299 78, 1299 (1997).
6. J.-H. Cho and M.-H. Kang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.13805 52, R 13805 (1995).
7. G. Cipriani, PhD thesis, International School for Advanced Studies (SISSA), Trieste, Ab-initio study of oxygen adsorption on selected transition metal surfaces (2000), URL http://www.sissa.it/cm/phd.php.
8. C. Barreteau, R. Guirado-López, D. Spanjaard, M. C. Desjonquères, and A. M. Oles, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.7781 61, 7781 (2000).
9. K. Wildberger, V. S. Stepanyuk, P. Lang, R. Zeller, and P. H. Dederichs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.509 75, 509 (1995).
10. B. V. Reddy, S. N. Khanna, and B. I. Dunlap, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.70.3323 70, 3323 (1993).
11. F. Aguilera-Granja, J. L. Rodríguez-López, K. Michaelian, E. O. Berlanga-Ramírez, and A. Vega, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.224410 66, 224410 (2002).
12. A. J. Cox, J. G. Louderback, S. E. Apsel, and L. A. Bloomfield, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.12295 49, R 12295 (1994).
13. A. Delin and E. Tosatti, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/45/028 16, 8061 (2004).
14. O. Eriksson, R. C. Albers, and A. M. Boring, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.66.1350 66, 1350 (1991).
15. S. Blügel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68. 851 68, 851 (1992).
16. E. Hüger and K. Osuch, Solid State Commun. SSCOA4 0038-1098 10.1016/j.ssc.2004.05.013 131, 175 (2004).
17. See, for example: P. Mohn, C. Persson, P. Blaha, K. Schwarz, P. Novák, and H. Eschrig, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.196401 87, 196401 (2001).
18. V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyzyk, and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.16929 48, 16929 (1993).
19. M. T. Czyzyk and G. A. Sawatzky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14211 49, 14211 (1994).
20. V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.943 44, 943 (1991).
21. P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plane Wave + Locals Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Technical Universitat Wien, Austria, 2001).
22. A. M. Begley, S. K. Kim, F. Jona, and P. M. Marcus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.12326 48, 12326 (1993).
23. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
24. H. Sawada, Y. Morikawa, K. Terakura, and N. Hamada, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12154 56, 12154 (1997).
25. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
26. O. Jepsen, G. Krier, A. Burkhardt, and O. K. Andersen, Tight-Binding LMTO Vers. 4.7 (MaxPlanck-Institut für Festkörperforschung, O. K. Andersen, Stuttgart, Germany, 1994).
27. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50.16861 50, 16861 (1994).
28. A. M. N. Niklasson, S. Mirbt, H. L. Skriver, and B. Johansson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.3276 56, 3276 (1997).
29. We calculated a 13-layer slab and found its surface carries a magnetic moment similar to the moment at the surface of an 11-layer slab.
30. S. Baroni, A. D. Corso, S. de Gironcoli, and P. Giannozzi, URL http://www.pwscf.org.
31. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.1227 41, R1227 (1990).
32. For Ueff =2 eV, the magnetic moment on the surface Rh atom, m5, equals 0.44 μB and the Δ Esurf is -9.4 meV. For Ueff =2.2 eV, m5 =0.62 μB, and Δ Esurf =-15.2 meV.
33. The first magnetic solution was observed for ∼ Ueff =3 eV, with m5 =0.10 μB, but with virtually degenerate energies of magnetic and non magnetic solutions. For Ueff =3.5 eV, the moment on the outermost Rh atom raised to 0.18 μB, and Δ Esurf =-5.4 meV.
34. M. Wierzbowska, A. Delin, and E. Tosatti, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.035439 72, 035439 (2004).