Wannier orbital overlap population (WOOP), Wannier orbital position population (WOPP) and the origin of anomalous dynamical charges

Physical Chemistry Chemical Physics

Volumn 12, Issue 7, 2010, Pages 1564-1570

  Bhattacharjee, Joydeep ^a   Waghmare, Umesh V ^b  

^a NATIONAL INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

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

Author keywords

[No Author keywords available]

Indexed keywords

EID: 76249106706     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b918890h     Document Type: Article

References (23)

1. C. N. R. Rao and B. Raveau, Transition Metal Oxides: Structure, Properties, and Synthesis of Ceramic Oxides, John Eiley and Sons Inc., 1998
2. P. A. Cox, Transition metal oxides, Clarendon Press, Oxford, 1992
3. U. V. Waghmare and K. M. Rabe, in Materials Fundamentals of Gate Dielectrics, ed., A. Demkov, A. Navrotsky, Springer, New York, 2005, 215-248
4. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials, Clarendon, Oxford, 1979
5. R. E. Cohen Nature 1992 358 136 138
6. J. H. Park J. B. Parise P. M. Woodward I. Lubomirsky O. Stafsudd J. Mater. Res. 1999 14 3192 3195
7. W. Zhong R. D. King-Smith D. Vanderbilt Phys. Rev. Lett. 1994 72 3618 3621
8. U. V. Waghmare N. A. Spaldin H. C. Kandpal R. Seshadri Phys. Rev. B: Condens. Matter Mater. Phys. 2003 67 125111
9. D. Vanderbilt Curr. Opin. Solid State Mater. Sci. 1997 2 701 705
10. Ph. Ghosez J. P. Michenaud X. Gonze Phys. Rev. B: Condens. Matter Mater. Phys. 1998 58 6224 6240
11. 3, Fifth Williamsburg Workshop, ed. R. E. Cohen, AIP, Woodbury, New York, 1998, p. 146; http://arxiv.org/abs/cond-mat/ 9802210
12. G. Cangiani A. Baldereschi M. Posternak H. Krakauer Phys. Rev. B: Condens. Matter Mater. Phys. 2004 69 121101
13. M. Posternak A. Baldereschi E. J. Walter H. Krakauer Phys. Rev. B: Condens. Matter Mater. Phys. 2006 74 125113
14. J. Bhattacharjee U. V. Waghmare Phys. Rev. B: Condens. Matter Mater. Phys. 2005 71 045106
15. C. Sgiarovello M. Peressi R. Resta Phys. Rev. B: Condens. Matter Mater. Phys. 2001 64 115202
16. N. Marzari D. Vanderbilt Phys. Rev. B: Condens. Matter 1997 56 12847 12865
17. R. Hoffmann Rev. Mod. Phys. 1988 60 601 628
18. R. S. Mulliken J. Chem. Phys. 1955 23 1833 1840
19. U. V. Waghmare K. M. Rabe Phys. Rev. B: Condens. Matter 1997 55 6161 6173
20. X. Gonze J.-M. Beuken R. Caracas F. Detraux M. Fuchs G.-M. Rignanese L. Sindic M. Verstraete G. Zerah F. Jollet M. Torrent A. Roy M. Mikami Ph. Ghosez J.-Y. Raty D. C. Allan Comput. Mater. Sci. 2002 25 478 492
21. M. Teter Phys. Rev. B: Condens. Matter 1993 48 5031 5041
22. J. Bhattacharjee U. V. Waghmare Phys. Rev. B: Condens. Matter Mater. Phys. 2006 73 121102
23. O. Jepsen O. K. Andersen Z. Phys. B: Condens. Matter 1995 97 35 47