Pressure-induced topological phase transitions in rocksalt chalcogenides

Physical Review B - Condensed Matter and Materials Physics

Volumn 88, Issue 4, 2013, Pages

  Barone, Paolo ^a   Rauch, Tomáš ^b   Di Sante, Domenico ^a,c   Henk, Jürgen ^b   Mertig, Ingrid ^b   Picozzi, Silvia ^a  

^a Consiglio Nazionale Delle Ricerche ^*  (Italy)

^b MARTIN LUTHER UNIVERSITY HALLE WITTENBERG   (Germany)

^c UNIVERSITY OF L'AQUILA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84883202561     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.045207     Document Type: Article

References (42)

1. Semiconducting II-VI, IV-VI, and V-VI Compounds, edited by N. K. Abrikosov, V. F. Bankina, L. V. Poretskaya, L. E. Sheliniova, and E. V. Shudnova (Plenum, New York, 1968).
2. M. E. Lines and A. M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon, Oxford, UK, 1977).
3. Lead Chalcogenides: Physics and Applications, edited by D. Khokhlov (Taylor & Francis, New York, 2003).
4. R. Dornhaus and G. Nimitz, in Narrow-Gap Semiconductors, Springer Tracts in Modern Physics Vol. 98, edited by, G. Höhler, (Springer-Verlag, Berlin, 1983), pp. 119-300.
5. D. L. Mitchell and R. F. Wallis, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.151.581 151, 581 (1966).
6. C. S. Lent, M. A. Bowen, J. D. Dow, and R. S. Allgaier, Superlattices Microstruct. SUMIEK 0749-6036 10.1016/0749-6036(86)90017-0 2, 491499 (1986). (Pubitemid 17518195)
7. M. Lach-hab, D. A. Papaconstantopoulos, and M. J. Mehl, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/S0022-3697(01)00237-2 63, 833 (2002).
8. S.-H. Wei and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.55.13605 55, 13605 (1997).
9. K. Hummer, A. Grüneis, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.195211 75, 195211 (2007).
10. A. Svane, N. E. Christensen, M. Cardona, A. N. Chantis, M. van Schilfgaarde, and T. Kotani, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81. 245120 81, 245120 (2010).
11. D. Di Sante, P. Barone, R. Bertacco, and S. Picozzi, Adv. Mater. ADVMEW 0935-9648 10.1002/adma.201203199 25, 509 (2013).
12. T. H. Hsieh, H. Lin, J. Liu, W. Duan, A. Bansil, and L. Fu, Nat. Commun. 2041-1723 10.1038/ncomms1969 3, 982 (2012).
13. Y. Tanaka, Z. Ren, K. Nakayama, S. Souma, T. Takahashi, K. Segawa, and Y. Ando, Nat. Phys. 1745-2473 10.1038/nphys2442 8, 800 (2012).
14. H. Hasan and C. Kane, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.82.3045 82, 3045 (2010).
15. M. Z. Hasan and J. E. Moore, Annu. Rev. Condens. Matter Phys. 1947-5454 10.1146/annurev-conmatphys-062910-140432 2, 55 (2011).
16. L. Fu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.106802 106, 106802 (2011).
17. R. J. Slager, A. Mesaros, V. Juričić, and J. Zaanen, Nat. Phys. 1745-2473 10.1038/nphys2513 9, 98 (2013).
18. J. C. Y. Teo, L. Fu, and C. L. Kane, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.045426 78, 045426 (2008).
19. P. Dziawa, B. J. Kowalski, K. Dybko, R. Buczko, A. Szczerbakow, M. Szot, E. Łusakowska, T. Balasubramanian, B. M. Wojek, M. H. Berntsen, Nat. Mater. 11, 1023 (2012).
20. B. M. Wojek, R. Buczko, S. Safaei, P. Dziawa, B. J. Kowalski, M. H. Berntsen, T. Balasubramanian, M. Leandersson, A. Szczerbakow, P. Kacman, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.115106 87, 115106 (2013).
21. S.-Y. Xu, C. Liu, N. Alidoust, M. Neupane, D. Qian, I. Belopolski, J. D. Denlinger, Y. J. Wang, H. Lin, L. A. Wray, Nat. Commun. 2041-1723 10.1038/ncomms2191 3, 1192 (2012).
22. Y. Tanaka, T. Sato, K. Nakayama, S. Souma, T. Takahashi, Z. Ren, M. Novak, K. Segawa, and Y. Ando, Phys. Rev. B 10.1103/PhysRevB.87.155105 87, 155105 (2013).
23. J. Henk and W. Schattke, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/0010-4655(93)90038-E 77, 69 (1993).
24. A. Bödicker, W. Schattke, J. Henk, and R. Feder, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/6/10/011 6, 1927 (1994).
25. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1760074 121, 1187 (2004).
26. G. Kresse and J. Furthmüller, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
27. G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
28. Kohn-Sham equations were solved using the projector augmented-wave method. The energy cutoff for the plane-wave expansion was 600 eV; an 8 × 8 × 8 Monkhorst-Pack k -point grid was used. Calculations with the hybrid Heyd-Scuseria-Ernzerhof (HSE) functional (Ref.) are computationally very demanding and thus were used for bulk states only.
29. For instance, LDA calculations predicted a negative pressure dependence of the lead chalcogenide band gap, which would suggest an inverted band structure at L. However, G W calculations have shown that this inversion is a spurious outcome of the local approximation for the exchange-correlation potential, which is known to place the conduction band too low in energy (that is, too small a band gap) (Ref.).
30. W. Harrison, Electronic Structure and the Properties of Solids (Freeman, San Francisco, 1980).
31. ′).
32. A. A. Mostofi, J. R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt, and N. Marzari, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/j.cpc.2007.11.016 178, 685 (2008).
33. M. Montalti, A. Credi, L. Prodi, and M. T. Gandolfi, Handbook of Photochemistry, 3rd ed. (CRC, Boca Raton, FL, 2006).
34. 0 = 0.86.
35. X. Zhou, D. He, S. Wang, H. Wang, J. Zhang, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.4789012 113, 043509 (2013).
36. S. V. Ovsyannikov, V. V. Shchennikov, A. Y. Manakov, A. Y. Likhacheva, I. F. Berger, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200672565 244, 279 (2007).
37. V. V. Shchennikov, S. V. Ovsyannikov, Yu. A. Manakov, Yu. A. Likhacheva, A. I. Ancharov, JETP Lett. JTPLA2 0021-3640 10.1134/S0021364006060026 83, 228 (2006). (Pubitemid 43814037)
38. E. Prodan, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.125327 80, 125327 (2009).
39. T. Inui, Y. Tanabe, and Y. Onodera, Group Theory and Its Applications in Physics, Springer Series in Solid State Sciences Vol. 78 (Springer, Berlin, 1990).
40. A. Bera, K. Pal, D. V. S. Muthu, S. Sen, P. Guptasarma, U. V. Waghmare, and A. K. Sood, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.110.107401 110, 107401 (2013).
41. X. Xi, C. Ma, Z. Liu, Z. Chen, W. Ku, arXiv: 1305.0959; M. K. Tran, J. Levallois, P. Lerch, J. Teyssier, A. B. Kuzmenko, arXiv: 1305.5485.
42. 0 = 6.39 Å in the VCA. Also on the basis of the smaller critical pressure predicted for PbSe with respect to PbTe, a topological transition is therefore likely to occur at reasonable values of applied pressure.