Electronic structure of alkali-metal fluorides, oxides, and nitrides: Density-functional calculations including self-interaction corrections

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 12, 2008, Pages

  Baumeier, Björn ^a   Krüger, Peter ^a   Pollmann, Johannes ^a   Vajenine, Grigori V ^b,c  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^c UNIVERSITY OF STUTTGART   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 54049114244     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.125111     Document Type: Article

References (71)

1. D. Fischer and M. Jansen, Angew. Chem. ANCEAD 0044-8249 10.1002/1521-3757(20020517)114:10<1831::AID-ANGE1831>3.0.CO;2-# 114, 1831 (2002)
2. D. Fischer and M. Jansen, Angew. Chem., Int. Ed. ACIEF5 1433-7851 10.1002/1521-3773(20020517)41:10<1755::AID-ANIE1755>3.0.CO;2-C 41, 1755 (2002).
3. G. V. Vajenine, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic700406q 46, 5146 (2007).
4. G. V. Vajenine, Solid State Sci. SSSCFJ 1293-2558 10.1016/j. solidstatesciences.2007.12.021 10, 450 (2008).
5. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
6. A. Svane and O. Gunnarsson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.9919 37, 9919 (1988)
7. A. Svane and O. Gunnarsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.65.1148 65, 1148 (1990)
8. A. Svane, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.68.1900 68, 1900 (1992)
9. A. Svane, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1248 72, 1248 (1994).
10. W. M. Temmerman, Z. Szotek, and H. Winter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.1184 47, 1184 (1993).
11. Z. Szotek, W. M. Temmerman, and H. Winter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.4029 47, 4029 (1993)
12. Z. Szotek, W. M. Temmerman, and H. Winter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.72.1244 72, 1244 (1994).
13. M. Arai and T. Fujiwara, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.1477 51, 1477 (1995).
14. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.R14316 52, R14316 (1995)
15. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.5495 54, 5495 (1996).
16. D. Vogel, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.55.12836 55, 12836 (1997).
17. A. Filippetti and N. A. Spaldin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.125109 67, 125109 (2003).
18. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.195205 73, 195205 (2006).
19. C. D. Pemmaraju, T. Archer, D. Sánchez-Portal, and S. Sanvito, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.045101 75, 045101 (2007).
20. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.045323 75, 045323 (2007)
21. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.205404 76, 205404 (2007).
22. B. Baumeier, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.085407 76, 085407 (2007).
23. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.48.1425 48, 1425 (1982).
24. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
25. D. R. Hamann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.40.2980 40, 2980 (1989).
26. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.1738 26, 1738 (1982).
27. We use as decay constants (in atomic units) 0.30, 1.34 and 6.00 for Li, 0.16, 0.30, and 0.60 for Na, 0.16, 0.37, and 0.88 for K, 0.20, 0.95, and 4.50 for F, 0.25, 1.00 and 3.70 for O, and 0.31, 1.36, and 6.00 for N. For the additional Gaussian orbitals localized in the empty regions, we use 0.18 as the decay constant.
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
29. The actual number of special k -points in the respective irreducible wedges of the bulk Brillouin zones are 44 (LiF), 28 (NaF), and 19 (KF), 28 (Li2 O), 19 (Na2 O), and 10 (K2 O), as well as 32 (Li3 N), 10 (Na3 N), and 8 (K3 N).
30. W. C. Martin, A. Musgrove, S. Kotochigova, and J. E. Sansonetti, Ground Levels and Ionization Energies for the Neutral Atoms (National Institute of Standards and Technology, Gaithersburg, MS), available at http://physics.nist. giv/IonEnergy
31. see also W. C. Martin and W. L. Wiese, in Atomic, Molecular, and Optical Physics Handbook, edited by, G. W. F. Drake, (AIP, Woodbury, NY, 1996), Chap., p. 135.
32. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
33. The atomic SIC pseudopotentials and the prescription for their transfer to the solids can be obtained from the authors on demand.
34. D. M. Roessler and W. C. Walker, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(67)90280-6 28, 1507 (1967).
35. E. L. Shirley, L. J. Terminello, J. E. Klepeis, and F. J. Himpsel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.53.10296 53, 10296 (1996).
36. M. Piacentini, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(75) 90388-9 17, 697 (1975).
37. S. Nakai and T. Sagawa, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.26.1427 26, 1427 (1969).
38. J. E. Eby, K. J. Teegarden, and D. B. Dutton, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.116.1099 116, 1099 (1959).
39. K. Teegarden and G. Baldini, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.155.896 155, 896 (1967).
40. T. Tomiki and T. Miyata, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.27.658 27, 658 (1969).
41. Y. Ishii, J. Murakami, and M. Itoh, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.68.696 68, 696 (1999).
42. W. Rauch, Z. Phys. 116, 652 (1940). 0378-4371
43. H. Brendecke and W. Bludau, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.326533 50, 4743 (1979).
44. W. G. Wyckoff, Crystal Structures, 2nd ed. (Wiley, New York, 1968), Vol. 1.
45. F. Perrot, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.2220520119 52, 163 (1972).
46. A. B. Kunz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.2056 26, 2056 (1982).
47. M. Berrondo and J. F. Rivas-Silva, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1996)57:6<1115::AID-QUA9>3.0.CO;2-W 57, 1115 (1996).
48. J. A. Soininen and E. L. Shirley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.16423 61, 16423 (2000).
49. N.-P. Wang, M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.115111 67, 115111 (2003).
50. S. C. Erwin and C. C. Lin, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/21/23/013 21, 4285 (1988).
51. R. T. Poole, J. G. Jenkin, J. Liesegang, and R. C. G. Leckey, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.11.5179 11, 5179 (1975).
52. G. K. Wertheim, J. E. Rowe, D. N. E. Buchanan, and P. H. Citrin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.13675 51, 13675 (1995).
53. E. Zintl, A. Harder, and B. Dauth, Z. Elektrochem. Angew. Phys. Chem. ZEAPAA 0372-8323 40, 588 (1934).
54. M. M. Islam, T. Bredow, and C. Minot, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0566764 110, 9413 (2006).
55. R. D. Eithiraj, G. Jaiganesh, and G. Kalpana, Physica B (Amsterdam) 396, 124 (2007). 0921-4526
56. E. A. Mikajlo, K. L. Nixon, V. A. Coleman, and M. J. Ford, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/13/316 14, 3587 (2002).
57. E. A. Mikajlo, K. L. Nixon, and M. J. Ford, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/13/302 15, 2155 (2003).
58. E. A. Mikajlo and M. J. Ford, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/41/005 15, 6955 (2003).
59. A. Rabenau and H. Schulz, J. Less-Common Met. JCOMAH 0022-5088 10.1016/0022-5088(76)90263-0 50, 155 (1976).
60. H. J. Beister, S. Haag, R. Kniep, K. Strößner, and K. Syassen, Angew. Chem., Int. Ed. Engl. ACIEAY 0570-0833 10.1002/anie.198811011 27, 1101 (1988).
61. G. Kerker, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.6312 23, 6312 (1981).
62. P. Blaha, J. Redinger, and K. Schwarz, Z. Phys. B: Condens. Matter ZPCMDN 0722-3277 10.1007/BF01470416 57, 273 (1984).
63. M. Seel and R. Pandey, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560400843 40, 461 (1991).
64. D. Fischer, Z. Cancarevic, J. C. Schön, and M. Jansen, Z. Anorg. Allg. Chem. ZAACAB 0044-2313 10.1002/zaac.200300280 630, 156 (2004).
65. V. N. Staroverov, G. E. Scuseria, J. Tao, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.075102 69, 075102 (2004).
66. M. Prencipe, A. Zupan, R. Dovesi, E. Apra, and V. R. Saunders, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.51.3391 51, 3391 (1995).
67. S. Haussühl, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01338349 159, 223 (1960).
68. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476281 108, 8521 (1998).
69. S. Hull, T. W. D. Farley, W. Hayes, and M. T. Hutchings, J. Nucl. Mater. JNUMAM 0022-3115 10.1016/0022-3115(88)90039-6 160, 125 (1988).
70. A. C. Ho, M. K. Granger, A. L. Ruoff, P. E. Van Camp, and V. E. Van Doren, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.6083 59, 6083 (1999).
71. O. A. von Lilienfeld and P. A. Schultz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.115202 77, 115202 (2008).