Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals

Physical Review B - Condensed Matter and Materials Physics

Volumn 75, Issue 20, 2007, Pages

  Wedig, Ulrich ^a   Jansen, Martin ^a   Paulus, Beate ^b   Rosciszewski, Krzysztof ^c   Sony, Priya ^d  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^c JAGIELLONIAN UNIVERSITY   (Poland)

^d UNIVERSITY OF LEOBEN   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34347337614     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.75.205123     Document Type: Article

References (59)

1. R. W. Lynch and H. G. Drickamer, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(65)90073-9 26, 63 (1965).
2. O. Schulte, A. Nikolaenko, and W. B. Holzapfel, High Press. Res. HPRSEL 0895-7959 6, 169 (1991).
3. O. Schulte and W. B. Holzapfel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.569 53, 569 (1996).
4. K. Takemura, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75. 1807 75, 1807 (1995).
5. K. Takemura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.5170 56, 5170 (1997).
6. K. Takemura, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.6171 60, 6171 (1999).
7. K. Takemura, H. Yamawaki, H. Fujihisa, and T. Kikegawa, High Press. Res. HPRSEL 0895-7959 22, 337 (2002).
8. K. Takemura, H. Yamawaki, H. Fujihisa, and T. Kikegawa, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.132107 65, 132107 (2002).
9. K. Takemura, H. Yamawaki, H. Fujihisa, and T. Kikegawa, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/44/333 14, 10563 (2002).
10. G. Pratesi, A. Di Cicco, M. Minicucci, and J.-P. Itiè, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/17/010 17, 2625 (2005).
11. W. Potzel, M. Steiner, H. Karzel, W. Schiessl, M. Köfferlein, G. M. Kalvius, and P. Blaha, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74. 1139 74, 1139 (1995).
12. M. Steiner, W. Potzel, H. Karzel, W. Schiessl, M. Köfferlein, G. M. Kalvius, and P. Blaha, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/8/20/006 8, 3581 (1996).
13. J. G. Morgan, R. B. Von Dreele, P. Wochner, and S. M. Shapiro, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.812 54, 812 (1996).
14. S. Klotz, M. Braden, and J. M. Besson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.1239 81, 1239 (1998).
15. W. Potzel, Hyperfine Interact. HYINDN 0304-3843 128, 151 (2000).
16. A. W. Overhauser, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 81.4022 81, 4022 (1998).
17. H. Olijnyk, A. P. Jephcoat, D. L. Novikov, and N. E. Christensen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.5508 62, 5508 (2000).
18. H. Olijnyk and A. P. Jephcoat, Metall. Mater. Trans. A MMTAEB 1073-5623 33A, 743 (2002).
19. Z. Li and J. S. Tse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.85.5130 85, 5130 (2000).
20. R. S. Rao, P. Modak, and B. K. Godwal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.259601 87, 259601 (2001).
21. Z. Li and J. S. Tse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.259602 87, 259602 (2001).
22. S. L. Bud'ko, A. N. Voronovskii, A. G. Gapotchenko, and E. S. Itskevich, Sov. Phys. JETP SPHJAR 0038-5646 59, 454 (1984).
23. D. L. Novikov, A. J. Freeman, N. E. Christensen, A. Svane, and C. O. Rodriguez, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.7206 56, 7206 (1997).
24. L. Fast, R. Ahuja, L. Nordström, J. M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.2301 79, 2301 (1997).
25. B. K. Godwal, S. Meenakshi, and R. S. Rao, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.14871 56, 14871 (1997).
26. D. L. Novikov, M. I. Katsnelson, A. V. Trefilov, A. J. Freeman, N. E. Christensen, A. Svane, and C. O. Rodriguez, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.4557 59, 4557 (1999).
27. N. E. Christensen and D. L. Novikov, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(2000)77:5<880::AID-QUA9>3.0.CO;2-2 77, 880 (2000).
28. G. Steinle-Neumann, L. Stixrude, and R. E. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.054103 63, 054103 (2001).
29. V. V. Kechin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.045119 63, 045119 (2001).
30. P. Modak, R. S. Rao, and B. K. Godwal, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 10927 (2002).
31. B. K. Godwal, P. Modak, and R. S. Rao, Solid State Commun. SSCOA4 0038-1098 125, 401 (2003).
32. S. L. Qiu, F. Apostol, and P. M. Marcus, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/36/007 16, 6405 (2004).
33. G. V. Sin'ko and N. A. Smirnov, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/17/3/014 17, 559 (2005).
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
35. U. Häussermann and S. I. Simak, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.245114 64, 245114 (2001).
36. B. Paulus, K. Rosciszewski, N. Gaston, P. Schwerdtfeger, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.165106 70, 165106 (2004).
37. N. Gaston, B. Paulus, K. Rosciszewski, P. Schwerdtfeger, and H. Stoll, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74.094102 74, 094102 (2006).
38. M. Dolg, U. Wedig, H. Stoll, and H. Preuss, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.452288 86, 866 (1987).
39. D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, and H. Preuss, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01114537 77, 123 (1990).
40. V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, and M. Llunell, Crystal2003 User's Manual (University of Torino, Torino, 2003).
41. N. M. Harrison and V. R. Saunders, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/4/15/003 4, 3873 (1992).
42. M. Catti, A. Pavese, R. Dovesi, C. Roetti, and M. Causà, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.44.3509 44, 3509 (1991).
43. G. Igel-Mann, Ph.D. thesis, University of Stuttgart, Stuttgart, 1987.
44. R. Dovesi, V. R. Saunders, R. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, Crystal06 User's Manual (University of Torino, Torino, 2006).
45. P. A. M. Dirac, Proc. Cambridge Philos. Soc. PCPSA4 0068-6735 26, 376 (1930).
46. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. CJPHAD 0008-4204 58, 1200 (1980).
47. A. D. Becke, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988).
48. J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.33.8822 33, 8822 (1986).
49. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
50. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992).
51. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, Wien2k, An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn Universität Wien, Austria, 2002).
52. B. Farid and R. W. Godby, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.14248 43, 14248 (1991).
53. L. Fast, J. M. Wills, B. Johansson, and O. Eriksson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.17431 51, 17431 (1995).
54. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).
55. I. Baraille, C. Pouchan, M. Causà, and F. Marinelli, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/10/48/017 10, 10969 (1998).
56. CRC Handbook of Chemistry and Physics, 77th ed., edited by, D. Lide, (CRC Press, New York, 1996).
57. L. M. Almeida, C. Fiolhais, and M. Causà, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.10399 91, 224 (2003).
58. H. Wern, Single Crystal Elastic Constants and Calculated Bulk Properties: A Handbook (Logos Verlag, Berlin, 2004).
59. B. Paulus, Phys. Rep. PRPLCM 0370-1573 10.1016/j.physrep.2006.01.003 428, 1 (2006).