Phase diagram of LaVO3 under epitaxial strain: Implications for thin films grown on SrTiO3 and LaAlO3 substrates

Physical Review B - Condensed Matter and Materials Physics

Volumn 82, Issue 11, 2010, Pages

  Weng, Hongming ^a   Terakura, Kiyoyuki ^b  

^a JAPAN ADVANCED INSTITUTE OF SCIENCE AND TECHNOLOGY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77957679692     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.115105     Document Type: Article

References (49)

1. A. Ohtomo and H. Y. Hwang, Nature (London) 427, 423 (2004). 10.1038/nature02308
2. N. Nakagawa, H. Y. Hwang, and D. A. Muller, Nature Mater. 5, 204 (2006). 10.1038/nmat1569
3. S. Thiel, G. Hammerl, A. Schmehl, C. W. Schneider, and J. Mannhart, Science 313, 1942 (2006). 10.1126/science.1131091
4. M. Basletic, J.-L. Maurice, C. Carretero, G. Herranz, O. Copie, M. Bibes, E. Jacquet, K. Bouzenhouane, S. Fusil and A. Barthelemy, Nature Mater. 7, 621 (2008). 10.1038/nmat2223
5. O. Copie, V. Garcia, C. Bodefeld, C. Carretero, M. Bibes, G. Herranz, E. Jacquet, J.-L. Maurice, B. Vinter, S. Fusil, K. Bouzehouane, H. Jaffres, and A. Barthelemy, Phys. Rev. Lett. 102, 216804 (2009). 10.1103/PhysRevLett.102.216804
6. Y. Hotta, Y. Mukunoki, T. Susaki, H. Y. Hwang, L. Fitting, and D. A. Muller, Appl. Phys. Lett. 89, 031918 (2006) 10.1063/1.2227786
7. Y. Hotta, T. Susaki, and H. Y. Hwang, Phys. Rev. Lett. 99, 236805 (2007). 10.1103/PhysRevLett.99.236805
8. A. Kalabukhov, R. Gunnarsson, J. Börjesson, E. Olsson, T. Claeson, and D. Winkler, Phys. Rev. B 75, 121404 (R) (2007) 10.1103/PhysRevB.75.121404
9. W. Siemons, G. Koster, H. Yamamoto, W. A. Harrison, G. Lucovsky, T. H. Geballe, D. H. A. Blank, and M. R. Beasley, Phys. Rev. Lett. 98, 196802 (2007). 10.1103/PhysRevLett.98.196802
10. G. Jackeli and G. Khaliullin, Phys. Rev. Lett. 101, 216804 (2008). 10.1103/PhysRevLett.101.216804
11. U. Lüders, W. C. Sheets, A. David, W. Prellier, and R. Frésard, Phys. Rev. B 80, 241102 (R) (2009). 10.1103/PhysRevB.80.241102
12. Q. Gan, R. A. Rao, C. B. Eom, J. L. Garrett, and M. Lee, Appl. Phys. Lett. 72, 978 (1998). 10.1063/1.120603
13. Z. Fang, I. V. Solovyev, and K. Terakura, Phys. Rev. Lett. 84, 3169 (2000) 10.1103/PhysRevLett.84.3169
14. B. R. K. Nanda and S. Satpathy, Phys. Rev. B 78, 054427 (2008). 10.1103/PhysRevB.78.054427
15. P.-H. Xiang, H. Yamada, A. Sawa, and H. Akoh, Appl. Phys. Lett. 94, 062109 (2009). 10.1063/1.3082091
16. H. Tsukahara, S. Ishibashi, and K. Terakura, Phys. Rev. B 81, 214108 (2010). 10.1103/PhysRevB.81.214108.
17. H. Sawada, N. Hamada, K. Terakura, and T. Asada, Phys. Rev. B 53, 12742 (1996) 10.1103/PhysRevB.53.12742
18. H. Sawada and K. Terakura, Phys. Rev. B 58, 6831 (1998). 10.1103/PhysRevB.58.6831
19. Z. Fang and N. Nagaosa, Phys. Rev. Lett. 93, 176404 (2004). 10.1103/PhysRevLett.93.176404
20. G. Khaliullin, P. Horsch, and A. M. Oleś, Phys. Rev. Lett. 86, 3879 (2001) 10.1103/PhysRevLett.86.3879
21. G. Khaliullin, Prog. Theor. Phys. Suppl. 160, 155 (2005). 10.1143/PTPS.160.155
22. C. Ulrich, G. Khaliullin, J. Sirker, M. Reehuis, M. Ohl, S. Miyasaka, Y. Tokura, and B. Keimer, Phys. Rev. Lett. 91, 257202 (2003) 10.1103/PhysRevLett. 91.257202
23. P. Horsch, G. Khaliullin, and A. M. Oleś, Phys. Rev. Lett. 91, 257203 (2003). 10.1103/PhysRevLett.91.257203
24. P. Horsch, A. M. Oleś, L. F. Feiner, and G. Khaliullin, Phys. Rev. Lett. 100, 167205 (2008). 10.1103/PhysRevLett.100.167205
25. K. I. Kugel' and D. I. Khomskii, Sov. Phys. Usp. 25, 231 (1982) 10.1070/PU1982v025n04ABEH004537
26. K. I. Kugel' and D. I. Khomskii, Sov. Phys. Solid State 17, 285 (1975).
27. Y. Tokura and N. Nagaosa, Science 288, 462 (2000). 10.1126/science.288. 5465.462
28. L. D. Tung, A. Ivanov, J. Schefer, M. R. Lees, G. Balakrishnan, and D. McK. Paul, Phys. Rev. B 78, 054416 (2008). 10.1103/PhysRevB.78.054416
29. M. De Raychaudhury, E. Pavarini, and O. K. Andersen, Phys. Rev. Lett. 99, 126402 (2007). 10.1103/PhysRevLett.99.126402
30. T. Higuchi, Y. Hotta, T. Susaki, A. Fujimori, and H. Y. Hwang, Phys. Rev. B 79, 075415 (2009) 10.1103/PhysRevB.79.075415
31. E. Dagotto, Phys. 2, 12 (2009). 10.1103/Physics.2.12
32. The volume conservation corresponds to the Poisson ratio γ of 0.5. Unfortunately we have no information about the actual value of γ for LaVO 3. Even if γ may deviate from 0.5 slightly, the results of the present calculations are qualitatively correct. However, the critical value of c / a corresponding to the phase boundary depends on γ. For example, if γ may be 0.7, which is the value for La 1 - x Sr x MnO 3 (Ref.), the c / a value for LaVO 3 grown on LaAlO 3 becomes 1.086, which is in the region (b) of Fig.. However, the whole total-energy curves are modified slightly by changing γ. We have confirmed that even with γ = 0.7, the ordering of total energies for different SOs remain the same as that in Fig. with γ = 0.5 for LaVO 3 grown on LaAlO 3 though the energy difference between G -SO and A -SO is reduced to only 3 meV/f.u.
33. Y. Konishi, Z. Fang, M. Izumi, T. Manako, M. Kasai, H. Kuwahara, M. Kawasaki, K. Terakura, and Y. Tokura, J. Phys. Soc. Jpn. 68, 3790 (1999). 10.1143/JPSJ.68.3790
34. http://qmas.jp/
35. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
36. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
37. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997) 10.1103/PhysRevB.56.12847
38. I. Souza, N. Marzari, and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001). 10.1103/PhysRevB.65.035109
39. http://www.openmx-square.org/
40. H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (2009). 10.1103/PhysRevB.79.235118
41. E. Pavarini, S. Biermann, A. Poteryaev, A. I. Lichtenstein, A. Georges, and O. K. Andersen, Phys. Rev. Lett. 92, 176403 (2004) 10.1103/PhysRevLett.92. 176403
42. E. Pavarini, A. Yamasaki, J. Nuss, and O. K. Andersen, New J. Phys. 7, 188 (2005) 10.1088/1367-2630/7/1/188
43. M. Mochizuki and M. Imada, New J. Phys. 6, 154 (2004). 10.1088/1367-2630/6/1/154
44. In GGA + U calculation by OPENMX, the effective Coulomb parameter U is taken to be 2.0 eV rather than 3.0 eV in the corresponding calculation by QMAS. This difference in U between the two codes comes from the fact that OPENMX uses atomic orbital-like basis set while QMAS is based the PAW method with the plane-wave basis. Therefore U is applied to the atomic-orbital-like basis in OPENMX and to the smaller augmentation region in QMAS. We confirmed that two results by two calculations are very similar.
45. I. V. Solovyev, Phys. Rev. B 74, 054412 (2006). 10.1103/PhysRevB.74. 054412
46. T. Mizokawa and A. Fujimori, Phys. Rev. B 54, 5368 (1996). 10.1103/PhysRevB.54.5368
47. In Eqs., contributions from pair excitations to intermediate states are included while they are not taken account of in the exchange passes shown in Fig..
48. ) 2 / 3.0 ≈ 1.5 meV.
49. +), see P. W. Woodward, Acta Crystallogr., Sect. B: Struct. Sci. 53, 32 (1997). 10.1107/ S0108768196010713