Electronic structure, equation of state, and lattice dynamics of low-pressure Ge polymorphs

Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 5, 2012, Pages

  Malone, Brad D ^a,b   Cohen, Marvin L ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84864960623     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.86.054101     Document Type: Article

References (41)

1. A. Mujica, A. Rubio, A. Muñoz, and R. J. Needs, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.75.863 75, 863 (2003). (Pubitemid 37244518)
2. F. J. Ribeiro and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.62.11388 62, 11388 (2000). (Pubitemid 32373599)
3. R. J. Nelmes and M. I. McMahon, Semicond. Semimetals 0080-8784 10.1016/S0080-8784(08)60231-8 54, 145 (1998).
4. R. O. Piltz, J. R. Maclean, S. J. Clark, G. J. Ackland, P. D. Hatton, and J. Crain, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.4072 52, 4072 (1995).
5. R. J. Nelmes, M. I. McMahon, N. G. Wright, D. R. Allan, and J. S. Loveday, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.9883 48, 9883 (1993).
6. A. G. Lyapin, V. V. Brazhkin, S. V. Popova, and A. V. Sapelkin, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.2221980163 198, 481 (1996).
7. B. G. Pfrommer, M. Côté, S. G. Louie, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.6662 56, 6662 (1997).
8. B. D. Malone and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.024116 85, 024116 (2012).
9. C. H. Bates, F. Dachille, and R. Roy, Science SCIEAS 0036-8075 10.1126/science.147.3660.860 147, 860 (1965).
10. J. Crain, G. J. Ackland, J. R. Maclean, R. O. Piltz, P. D. Hatton, and G. S. Pawley, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.50.13043 50, 13043 (1994).
11. A. Mujica and R. J. Needs, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.48.17010 48, 17010 (1993).
12. A. Mujica, S. Radescu, A. Muñoz, and R. J. Needs, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/1521-3951(200101)223:2<379::AID- PSSB379>3.0.CO;2-2 223, 379 (2001).
13. S. Ruffell, K. Sears, A. P. Knights, J. E. Bradby, and J. S. Williams, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.075316 83, 075316 (2011).
14. B. D. Malone, J. D. Sau, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.035210 78, 035210 (2008).
15. B. D. Malone, J. D. Sau, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.78.161202 78, 161202 (2008).
16. M. L. Cohen and B. D. Malone, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.3575641 109, 102402 (2011).
17. F. Coppari, J. C. Chervin, A. Congeduti, M. Lazzeri, A. Polian, E. Principi, and A. Di Cicco, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80. 115213 80, 115213 (2009).
18. J. Ihm, A. Zunger, and M. L. Cohen, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/12/21/009 12, 4409 (1979).
19. M. L. Cohen, Phys. Scr. PHSTBO 0031-8949 10.1088/0031-8949/1982/T1/001 T1, 5 (1982).
20. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.26.1738 26, 1738 (1982).
21. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
22. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
23. J. Donohue, in The Structure of the Elements (John Wiley, New York, 1974).
24. L. J. Bruner and R. W. Keyes, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.7.55 7, 55 (1961).
25. J. S. Kasper and S. M. Richards, Acta Crystallogr. ACCRA9 0365-110X 10.1107/S0365110X64001840 17, 752 (1964).
26. S.-Q. Xiao and P. Pirouz, J. Mater. Res. JMREEE 0884-2914 10.1557/JMR.1992.1406 7, 1406 (1992).
27. S. Q. Wang and H. Q. Ye, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/12/102 15, L197 (2003).
28. J. D. Joannopoulos and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.7.2644 7, 2644 (1973).
29. B. D. Malone and M. L. Cohen, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/24/5/055505 24, 055505 (2012).
30. D. Olego and M. Cardona, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.25.1151 25, 1151 (1982).
31. F. Birch, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.71.809 71, 809 (1947).
32. A. Werner, J. A. Sanjurjo, and M. Cardona, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(82)90420-3 44, 155 (1982). (Pubitemid 13466053)
33. M. T. Yin and M. L. Cohen, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(81)90954-6 38, 625 (1980).
34. E. Wigner, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.1002 46, 1002 (1934).
35. N. Moll, M. Bockstedte, M. Fuchs, E. Pehlke, and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.52.2550 52, 2550 (1995).
36. R. G. Hennig, A. Wadehra, K. P. Driver, W. D. Parker, C. J. Umrigar, and J. W. Wilkins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.014101 82, 014101 (2010).
37. S. J. Kim, O. K. Quy, L.-S. Chang, E. A. Stach, C. A. Handwerker, and A. Wei, J. Mater. Chem. JMACEP 0959-9428 10.1039/b915841c 20, 331 (2010).
38. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46. 6671 46, 6671 (1992).
39. Specifically, we use the pseudopotential Ge.pw91-n-van.UPF provided in the quantum espresso pseudopotential library.
40. A. García, C. Elsässer, J. Zhu, S. G. Louie, and M. L. Cohen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.46.9829 46, 9829 (1992).
41. M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.R7065 56, 7065 (1997).