Band gap engineering strategy via polarization rotation in perovskite ferroelectrics

Applied Physics Letters

Volumn 104, Issue 15, 2014, Pages

  Wang, Fenggong ^a   Grinberg, Ilya ^a   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; PEROVSKITE; POLARIZATION;

BAND GAP ENGINEERING; COMPLEX PEROVSKITES; FIRST-PRINCIPLES CALCULATION; PEROVSKITE OXIDES; PHOTOVOLTAIC; POLARIZATION ORIENTATION; POLARIZATION ROTATION; STRUCTURAL TRANSITIONS;

ENERGY GAP;

EID: 84899632023     PISSN: 00036951     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4871707     Document Type: Article

References (24)

1. K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, Nature 440, 295 (2006).
2. V. M. Fridkin, Crystallogr. Rep. 46, 654 (2001).
3. A. M. Glass, D. von der Linde, and T. J. Negran, Appl. Phys. Lett. 25, 233 (1974).
4. A. G. Chynoweth, Phys. Rev. 102, 705 (1956).
5. I. Grinberg, D. V. West, M. Torres, G. Gou, D. M. Stein, L. Wu, G. Chen, E. M. Gallo, A. R. Akbashev, P. K. Davies, J. E. Spanier, and A. M. Rappe, Nature 503, 509 (2013).
6. W. S. Choi, M. F. Chisholm, D. J. Singh, T. Choi, and G. E. Jellison, Nat. Commun. 3, 689 (2012).
7. M. A. Pena and J. L. G. Fierro, Chem. Rev. 101, 1981 (2001).
8. A. Ohtomo and H. Y. Hwang, Nature 427, 423 (2004).
9. H. W. Eng, P. W. Barnes, B. M. Auer, and P. M. Woodward, J. Solid State Chem. 175, 94 (2003).
10. A. Y. Borisevich, H. J. Chang, M. Huijben, M. P. Oxley, S. Okamoto, M. K. Niranjan, J. D. Burton, E. Y. Tsymbal, Y. H. Chu, P. Yu, R. Ramesh, S. V. Kalinin, and S. J. Pennycook, Phys. Rev. Lett. 105, 087204 (2010).
11. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
12. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
13. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009).
14. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
15. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990).
16. R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
17. R. Resta, Ferroelectrics 136, 51 (1992).
18. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
19. K. A. Johnson and N. W. Ashcroft, Phys. Rev. B 58, 15548 (1998).
20. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
21. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
22. F. Wang, C. Di Valentin, and G. Pacchioni, J. Phys. Chem. C 115, 8345 (2011).
23. T. Egami, W. Dmowski, M. Akbas, and P. K. Davies, in First-Principles Calculations for Ferroelectrics-Fifth Williamsburg Workshop, edited by R. E. Cohen (American Institute for Physics, Melville, New York, 1998), pp. 1-10.
24. S. Tosoni, C. Di Valentin, and G. Pacchioni, J. Phys. Chem. C 118, 3000 (2014).