First-principles effective Hamiltonian for ferroelectric polarization in BaTiO3/SrTiO3 superlattices

Journal of Applied Physics

Volumn 103, Issue 12, 2008, Pages

  Lee, Jun Hee ^a   Waghmare, Umesh V ^b   Yu, Jaejun ^a  

^a Seoul National University   (South Korea)

^b JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BARIUM TITANATE; CALCULATIONS; DENSITY FUNCTIONAL THEORY; FERROELECTRICITY; HAMILTONIANS; MODAL ANALYSIS; OXIDE MINERALS; PARAMETER ESTIMATION; PEROVSKITE; PHYSICS; SOLID STATE PHYSICS; SUPERLATTICES;

ACOUSTIC MODES; AMERICAN INSTITUTE OF PHYSICS (AIP); DENSITY FUNCTIONAL THEORY (DFT) CALCULATIONS; EFFECTIVE HAMILTONIAN (EH); FERROELECTRIC (BARIUM STRONTIUM TITANATE); FERROELECTRIC BEHAVIORS; FERROELECTRIC POLARIZATION; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATIONS; LOCAL DISTORTIONS; LOCAL MODES; LONG WAVELENGTH (LW); MODEL PARAMETERS; OXIDE SUPERLATTICES; PEROVSKITE OXIDE SUPERLATTICES; SOFT MODES; TRANSVERSE-OPTICAL (TO); WANNIER FUNCTIONS;

POLARIZATION;

EID: 46449119707     PISSN: 00218979     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2939588     Document Type: Article

References (20)

1. H. N. Lee, H. M. Christen, M. F. Chisholm, C. M. Rouleau, and D. H. Lowndes, Nature (London) 0028-0836 10.1038/nature03261 433, 395 (2005).
2. J. B. Neaton and K. M. Rabe, Appl. Phys. Lett. 0003-6951 10.1063/1.1559651 82, 1586 (2003).
3. M. Dawber, C. Lichtensteiger, M. Cantoni, M. Veithen, P. Ghosez, K. Jonhston, K. M. Rabe, and J. -M. Triscone, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.177601 95, 177601 (2005).
4. S. M. Nakhmanson, K. M. Rabe, and D. Vanderbilt, Appl. Phys. Lett. 0003-6951 10.1063/1.2042630 87, 102906 (2005).
5. S. M. Nakhmanson, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.060101 73, 060101 (2006).
6. W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.73.1861 73, 1861 (1994).
7. K. M. Rabe and U. V. Waghmare, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.13236 52, 13236 (1995).
8. U. V. Waghmare and K. M. Rabe, Phys. Rev. B 0163-1829 10.1103/PhysRevB.55.6161 55, 6161 (1997).
9. L. Bellaiche, A. Garcia, and D. Vanderbilt, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.84.5427 84, 5427 (2000).
10. S. Tinte, B. P. Burton, and U. V. Waghmare, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.137601 97, 137601 (2006).
11. L. Walizer, S. Lisenkov, and L. Bellaiche, Phys. Rev. B 0163-1829 10.1103/PhysRevB.73.144105 73, 144105 (2006).
12. W. Zhong, R. D. King-Smith, and D. Vanderbilt, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.72.3618 72, 3618 (1994).
13. W. Zhong, D. Vanderbilt, and K. M. Rabe, Phys. Rev. B 0163-1829 10.1103/PhysRevB.52.6301 52, 6301 (1995).
14. P. Hohenberg and W. Kohn, Phys. Rev. 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
15. W. Kohn and L. J. Sham, Phys. Rev. 0031-899X 10.1103/PhysRev.140.A1133 140, A1133 (1965).
16. G. Kresse and J. Hafner, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993).
17. G. Kresse and J. Furthmüller, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
18. P. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994); G. Kresse and D. Joubert, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
19. D. King-Smith and D. Vanderbilt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.47.1651 47, 1651 (1993).
20. J. H. Lee, U. W. Waghmare, and J. Yu (unpublished).