Quasiparticle self-consistent GW calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 24, 2010, Pages

  Svane, A ^a   Christensen, N E ^a   Cardona, M ^b   Chantis, A N ^c   Van Schilfgaarde, M ^d   Kotani, T ^e  

^a AARHUS UNIVERSITY   (Denmark)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

^d ARIZONA STATE UNIVERSITY   (United States)

^e TOTTORI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77956325731     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.245120     Document Type: Article

References (61)

1. H. Preier, Appl. Phys. 20, 189 (1979). 10.1007/BF00886018
2. I. Melngailis and T. C. Harman, in Semiconductors and Semimetals, edited by, R. K. Willardson, and, A. C. Beer, (Academic Press, New York, 1970), Vol. 5, p. 111.
3. D. R. Lovett, Semimetals and Narrow-Bandgap Semiconductors (Pion Limited, London, 1979), p. 149.
4. L. D. Hicks, T. C. Harman, X. Sun, and M. S. Dresselhaus, Phys. Rev. B 53, R10493 (1996). 10.1103/PhysRevB.53.R10493
5. T. C. Harman, P. J. Taylor, M. P. Walsh, and B. E. LaForge, Science 297, 2229 (2002). 10.1126/science.1072886
6. M. S. Dresselhaus, G. Chen, M. Y. Tang, R. Yang, H. Lee, D. Wang, Z. Ren, J.-P. Fleurial, and P. Gogna, Adv. Mater. 19, 1043 (2007). 10.1002/adma. 200600527
7. K. D. Dobson, G. Hodes, and Y. Mastai, Sol. Energy Mater. Sol. Cells 80, 283 (2003). 10.1016/j.solmat.2003.06.007
8. N. K. Mudugamuwa, D. M. N. M. Dissanayake, A. A. D. T. Adikaari, and S. R. P. Silva, Sol. Energy Mater. Sol. Cells 93, 549 (2009). 10.1016/j.solmat. 2008.11.039
9. I. A. Chernik and S. N. Lykov, Sov. Phys. Solid State 23, 817 (1981).
10. Y. Matsushita, P. A. Wianecki, A. T. Sommer, T. H. Geballe, and I. R. Fisher, Phys. Rev. B 74, 134512 (2006). 10.1103/PhysRevB.74.134512
11. R. Dalven, in Solid State Physics, edited by, H. Ehrenreich,,, F. Seitz,, and, D. Turnbull, (Academic, New York, 1973), Vol. 28, p. 179.
12. G. Nimtz and B. Schlicht, Narrow-Gap Semiconductors, Springer Tracts in Modern Physics Vol. 98 (Springer, Berlin, 1983), p. 1. 10.1007/BFb0044920
13. W. H. Strehlow and E. L. Cook, J. Phys. Chem. Ref. Data 2, 163 (1973). 10.1063/1.3253115
14. W. Paul and R. V. Jones, Proc. Phys. Soc. London, Sect. B 66, 194 (1953). 10.1088/0370-1301/66/3/307
15. V. Prakash, Harvard University Cambridge Technical Report No. HP 13, 1967 (unpublished).
16. Non-Tetrahedrally Bonded Elements and Binary Compounds I, Landolt-Börnstein New Series Vol. III /41C, edited by, O. Madelung,,, U. Rössler,, and, M. Schulz, (Springer, Heidelberg, 1998).
17. I. I. Zasavitskii, E. A. de Andrada e Silva, E. Abramof, and P. J. McCann, Phys. Rev. B 70, 115302 (2004). 10.1103/PhysRevB.70.115302
18. S. V. Ovsyannikov, V. V. Shchennikov, A. Y. Manakov, A. Y. Likhacheva, Y. S. Ponosov, V. E. Mogilenskikh, A. P. Vokhmyanin, A. I. Ancharov, and E. P. Skipetrov, Phys. Status Solidi B 246, 615 (2009). 10.1002/pssb.200880527
19. S.-H. Wei and A. Zunger, Phys. Rev. B 55, 13605 (1997). 10.1103/PhysRevB.55.13605
20. A. Delin, P. Ravindran, O. Eriksson, and J. M. Wills, Int. J. Quantum Chem. 69, 349 (1998). 10.1002/(SICI)1097-461X(1998)69:3<349::AID-QUA13>3. 0.CO;2-Y
21. A. H. Romero, M. Cardona, R. K. Kremer, R. Lauck, G. Siegle, J. Serrano, and X. C. Gonze, Phys. Rev. B 78, 224302 (2008). 10.1103/PhysRevB.78.224302
22. Y. Zhang, X. Ke, C. Chen, J. Yang, and P. R. C. Kent, Phys. Rev. B 80, 024304 (2009). 10.1103/PhysRevB.80.024304
23. V. Hinkel, H. Haak, C. Mariani, L. Sorba, K. Horn, and N. E. Christensen, Phys. Rev. B 40, 5549 (1989). 10.1103/PhysRevB.40.5549
24. A. Santoni, G. Paolucci, G. Santoro, K. C. Prince, and N. E. Christensen, J. Phys.: Condens. Matter 4, 6759 (1992). 10.1088/0953-8984/4/32/012
25. K. Hummer, A. Grüneis, and G. Kresse, Phys. Rev. B 75, 195211 (2007). 10.1103/PhysRevB.75.195211
26. Z. Nabi, B. Abbar, S. Macabih, A. Khalfi, and N. Amrane, Comput. Mater. Sci. 18, 127 (2000). 10.1016/S0927-0256(99)00099-3
27. K. Knorr, L. Ehm, M. Hytha, B. Winkler, and W. Depmeier, Eur. Phys. J. B 31, 297 (2003). 10.1140/epjb/e2003-00034-6
28. G. Rousse, S. Klotz, A. M. Saitta, J. Rodriguez-Carvajal, M. I. McMahon, B. Couzinet, and M. Mezouar, Phys. Rev. B 71, 224116 (2005). 10.1103/PhysRevB.71.224116
29. T. Kotani, M. van Schilfgaarde, and S. V. Faleev, Phys. Rev. B 76, 165106 (2007). 10.1103/PhysRevB.76.165106
30. L. Hedin and S. Lundqvist, Solid State Phys. 23, 1 (1970). 10.1016/S0081-1947(08)60615-3
31. M. van Schilfgaarde, T. Kotani, and S. Faleev, Phys. Rev. Lett. 96, 226402 (2006). 10.1103/PhysRevLett.96.226402
32. A. J. Morris, M. Stankovski, K. T. Delaney, P. Rinke, P. García-González, and R. W. Godby, Phys. Rev. B 76, 155106 (2007). 10.1103/PhysRevB.76.155106
33. M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007). 10.1103/PhysRevLett.99.246403
34. N. E. Christensen, A. Svane, R. Laskowski, B. Palanivel, P. Modak, A. N. Chantis, M. van Schilfgaarde, and T. Kotani, Phys. Rev. B 81, 045203 (2010). 10.1103/PhysRevB.81.045203
35. A. N. Chantis, M. van Schilfgaarde, and T. Kotani, Phys. Rev. Lett. 96, 086405 (2006). 10.1103/PhysRevLett.96.086405
36. O. K. Andersen, Phys. Rev. B 12, 3060 (1975). 10.1103/PhysRevB.12.3060
37. M. Methfessel, M. van Schilfgaarde, and R. A. Casali, Electronic Structure and Physical Properties of Solids, Lecture Notes in Physics Vol. 535, edited by, H. Dreysse, (Springer-Verlag, Berlin, 2000), p. 114.
38. T. Kotani and M. van Schilfgaarde, Phys. Rev. B 81, 125201 (2010). 10.1103/PhysRevB.81.125201
39. D. Singh, Phys. Rev. B 43, 6388 (1991). 10.1103/PhysRevB.43.6388
40. P. Carrier and S.-H. Wei, Phys. Rev. B 70, 035212 (2004). 10.1103/PhysRevB.70.035212
41. N. E. Christensen, J. Phys. F: Met. Phys. 8, L51 (1978). 10.1088/0305-4608/8/3/003
42. N. E. Christensen, Int. J. Quantum Chem. 25, 233 (1984). 10.1002/qua.560250119
43. The low-temperature equilibrium lattice constants a = 5.909 Å, 6.098 Å, and 6.428 Å were used for PbS, PbSe, and PbTe, respectively (as quoted in Ref. 25). Calculations at compressed volumes are referred to the corresponding volumes, designated V 0 in the text.
44. M. Cardona and M. L. W. Thewalt, Rev. Mod. Phys. 77, 1173 (2005). 10.1103/RevModPhys.77.1173
45. H. J. Lian, A. Yang, M. L. W. Thewalt, R. Lauck, and M. Cardona, Phys. Rev. B 73, 233202 (2006). 10.1103/PhysRevB.73.233202
46. K. Iakoubovskii, Cent. Eur. J. Phys. 7, 654 (2009). 10.2478/s11534-009- 0096-7
47. J. P. Heremans, V. Jovovic, E. S. Toberer, A. Saramat, K. Kurosaki, A. Charoenphakdee, S. Yamanaka, and G. J. Snyder, Science 321, 554 (2008). 10.1126/science.1159725
48. M. Dzero and J. Schmalian, Phys. Rev. Lett. 94, 157003 (2005). 10.1103/PhysRevLett.94.157003
49. J. M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1969).
50. H. Sitter, K. Lischka, and H. Heinrich, Phys. Rev. B 16, 680 (1977). 10.1103/PhysRevB.16.680
51. J. R. Dixon and H. R. Riedl, Phys. Rev. 138, A873 (1965). 10.1103/PhysRev.138.A873
52. R. S. Allgaier and J. B. B. Houston, J. Appl. Phys. 37, 302 (1966). 10.1063/1.1707831
53. N. V. Kolomoets, M. N. Vinogradova, and L. M. Sysoeva, Sov. Phys. Semicond. 1, 1020 (1968).
54. J. J. Harris and B. K. Ridley, J. Phys. Chem. Solids 33, 1455 (1972). 10.1016/S0022-3697(72)80439-6
55. T. Chattopadhyay, H. G. von Schnering, W. A. Grosshans, and W. B. Holzapfel, Physica B & C 139-140, 356 (1986). 10.1016/0378-4363(86)90598-X
56. V. V. Shchennikov and S. V. Ovsyannikov, Solid State Commun. 126, 373 (2003). 10.1016/S0038-1098(03)00210-2
57. L. Fu and C. L. Kane, Phys. Rev. B 76, 045302 (2007). 10.1103/PhysRevB.76.045302
58. V. Fano and I. Ortalli, J. Chem. Phys. 61, 5017 (1974). 10.1063/1.1681841
59. A. N. Mariano and K. L. Chopra, Appl. Phys. Lett. 10, 282 (1967). 10.1063/1.1754812
60. G. Martinez, M. Schlüter, and M. L. Cohen, Phys. Rev. B 11, 651 (1975). 10.1103/PhysRevB.11.651
61. T. Grandke, L. Ley, and M. Cardona, Phys. Rev. B 18, 3847 (1978). 10.1103/PhysRevB.18.3847