Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 20, 2008, Pages

  Shaltaf, R ^a   Durgun, E ^b   Raty, J Y ^b   Ghosez, Ph ^b   Gonze, X ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

^b UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 57149131411     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.205203     Document Type: Article

References (45)

1. S. Ovshinsky, Phys. Rev. Lett. 21, 1450 (1968). 10.1103/PhysRevLett.21. 1450
2. M. Libera and M. Chen, J. Appl. Phys. 73, 2272 (1993). 10.1063/1.353132
3. N. Yamada, MRS Bull. 21, 48 (1996).
4. E. F. Steigmeier and G. Harbeke, Solid State Commun. 8, 1275 (1970). 10.1016/0038-1098(70)90619-8
5. K. Andrikopoulos, S. Yannopoulos, G. Voyiatzis, A. Kolobov, M. Ribes, and J. Tominaga, J. Phys.: Condens. Matter 18, 965 (2006). 10.1088/0953-8984/18/3/ 014
6. J. Y. Raty, V. V. Godlevsky, J. P. Gaspard, C. Bichara, M. Bionducci, R. Bellissent, R. Céolin, J. R. Chelikowsky, and P. Ghosez, Phys. Rev. B 65, 115205 (2002). 10.1103/PhysRevB.65.115205
7. K. M. Rabe and J. D. Joannopoulos, Phys. Rev. B 36, 6631 (1987). 10.1103/PhysRevB.36.6631
8. N. E. Zein, V. I. Zinenko, and A. S. Fedorov, Phys. Lett. A 164, 115 (1992). 10.1016/0375-9601(92)90916-A
9. P. B. Littlewood, J. Phys. C 13, 4875 (1980). 10.1088/0022-3719/13/26/010
10. T. Chattopadhyay, J. X. Boucherle, and H. G. von Schnering, J. Phys. C 20, 1431 (1987). 10.1088/0022-3719/20/10/012
11. A. I. Lebedev, I. A. Sluchinskaya, V. N. Demin, and I. H. Munro, Phys. Rev. B 55, 14770 (1997). 10.1103/PhysRevB.55.14770
12. A. Onodera, I. Sakamoto, Y. Fujii, N. Môri, and S. Sugai, Phys. Rev. B 56, 7935 (1997). 10.1103/PhysRevB.56.7935
13. A. Ciucivara, B. R. Sahu, and L. Kleinman, Phys. Rev. B 73, 214105 (2006). 10.1103/PhysRevB.73.214105
14. K. M. Rabe and J. D. Joannopoulos, Phys. Rev. Lett. 59, 570 (1987). 10.1103/PhysRevLett.59.570
15. U. V. Waghmare, N. A. Spaldin, H. C. Kandpal, and Ram Seshadri, Phys. Rev. B 67, 125111 (2003). 10.1103/PhysRevB.67.125111
16. Ph. Ghosez, X. Gonze, Ph. Lambin, and J.-P. Michenaud, Phys. Rev. B 51, 6765 (1995). 10.1103/PhysRevB.51.6765
17. Xuhui Sun, Bin Yu, Garrick Ng, and M. Meyyappan, J. Phys. Chem. C 111, 2421 (2007). 10.1021/jp0658804
18. Se-Ho Lee, Dong-Kyun Ko, Yeonwoong Jung, and Ritesh Agarwal, Appl. Phys. Lett. 89, 223116 (2006). 10.1063/1.2397558
19. S. Prosandeev, I. Ponomareva, I. Kornev, I. Naumov, and L. Bellaiche, Phys. Rev. Lett. 96, 237601 (2006). 10.1103/PhysRevLett.96.237601
20. I. Naumov, L. Bellaiche, and H. Fu, Nature (London) 432, 737 (2004). 10.1038/nature03107
21. 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, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002). 10.1016/S0927-0256(02)00325-7
22. X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, P. Ghosez, M. Veithen, J. Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D. R. Hamann, and D. C. Allan, Z. Kristallogr. 220, 558 (2005). 10.1524/zkri.220.5.558.65066
23. For a review, S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
24. X. Gonze, Phys. Rev. B 55, 10337 (1997). 10.1103/PhysRevB.55.10337
25. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). 10.1103/PhysRevB.55. 10355
26. Xifan Wu, D. Vanderbilt, and D. R. Hamann, Phys. Rev. B 72, 035105 (2005). 10.1103/PhysRevB.72.035105
27. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). 10.1103/PhysRevB.58.3641
28. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996). 10.1103/PhysRevB.54.1703
29. X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995). 10.1103/PhysRevLett.74.4035
30. X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 78, 294 (1997). 10.1103/PhysRevLett.78.294
31. Y. W. Tung and M. L. Cohen, Phys. Rev. 180, 823 (1969). 10.1103/PhysRev.180.823
32. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
33. J. C. S. Goldak, D. I. Barrett, and W. Youdelis, J. Chem. Phys. 44, 3323 (1966). 10.1063/1.1727231
34. L. L. Chang, P. J. Stiles, and L. Esaki, IBM J. Res. Dev. 10, 484 (1966).
35. D. Vanderbilt and R. D. King-Smith, Phys. Rev. B 48, 4442 (1993). 10.1103/PhysRevB.48.4442
36. The nominal ionic value of Ge in tetrahedral covalent crystals is +4. However in binary compounds as IV-VI, it is considered +2 which is the negative of the nominal ionic value of Te.
37. Ph. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998). 10.1103/PhysRevB.58.6224
38. R. Tsu, W. Howard, and L. Esaki, Phys. Rev. 172, 779 (1968). 10.1103/PhysRev.172.779
39. L. E. Diaz-Sanchez, A. H. Romero, and X. Gonze, Phys. Rev. B 76, 104302 (2007). 10.1103/PhysRevB.76.104302
40. S. Bahl and K. Chopra, J. Appl. Phys. 41, 2196 (1970). 10.1063/1.1659189
41. In practice, the screening of the depolarizing field associated with the A1(LO) mode will reduce its frequency to that of A1(TO) mode.
42. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Oxford University Press, London, 1954).
43. J. F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, New York, 1985).
44. F. Wang, L. Luo, D. Zhou, X. Zhao, and Haosu Luo, Appl. Phys. Lett. 90, 212903 (2007). 10.1063/1.2743393
45. Hu Cao, V. Hugo Schmidt, Rui Zhang, Wenwu Cao, and Haosu Luo, J. Appl. Phys. 96, 549 (2004). 10.1063/1.1712020