SCOPUS 정보 검색 플랫폼

International Journal of Quantum Chemistry

Volumn 80, Issue 4-5, 2000, Pages 824-830

All-electron LCGTO calculations for uranium dioxide

(2) Boettger, J C a Ray, A K b

a LOS ALAMOS NATIONAL LABORATORY (United States)

b UNIVERSITY OF TEXAS AT ARLINGTON (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CRYSTALLINE MATERIALS; ELASTIC MODULI; ELECTRONIC STRUCTURE; FERMI LEVEL; LATTICE CONSTANTS; PROBABILITY DENSITY FUNCTION;

GENERALIZED-GRADIENT APPROXIMATION; LOCAL DENSITY APPROXIMATION (LDA); SPIN-ORBITS;

URANIUM DIOXIDE;

EID: 0034322961 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/1097-461x(2000)80:4/5<824::aid-qua30>3.0.co;2-z Document Type: Article

Times cited : (48)

References (46)

1
- 0022763692
- and references therein
- Arko, A. J.; Koelling, D. D.; Boring, A. M.; Ellis, W. P.; Cox, L. E. J Less-Common Metals 1986, 122, 95-99, and references therein.
- (1986) J Less-Common Metals , vol.122 , pp. 95-99
- Arko, A.J.¹ Koelling, D.D.² Boring, A.M.³ Ellis, W.P.⁴ Cox, L.E.⁵

2
- 0000051164
- Cox, L. E.; Ellis, W. P.; Cowan, R. D.; Allen, J. W.; Oh, S. J.; Lindau, I.; Plate, B. B.; Arko, A. J. Phys Rev B 1987, 35, 5761-5765.
- (1987) J. Phys Rev B , vol.35 , pp. 5761-5765
- Cox, L.E.¹ Ellis, W.P.² Cowan, R.D.³ Allen, J.W.⁴ Oh, S.J.⁵ Lindau, I.⁶ Plate, B.B.⁷ Arko, A.⁸

3
- 0000433922
- Baer, Y.; Schoenes, J. Sol State Comm 1980, 33, 885-888.
- (1980) Sol State Comm , vol.33 , pp. 885-888
- Baer, Y.¹ Schoenes, J.²

4
- 0031249119
- and references therein
- Jollet, F.; Petit, T.; Gota, S.; Thromat, N.; Gautier-Soyer, M.; Pasturel, A. J Phys Condens Matter 1997, 9, 9393-9401, and references therein.
- (1997) J Phys Condens Matter , vol.9 , pp. 9393-9401
- Jollet, F.¹ Petit, T.² Gota, S.³ Thromat, N.⁴ Gautier-Soyer, M.⁵ Pasturel, A.⁶

5
- 0012225047
- Kotani, A.; Yamazaki, T. Prog Theo Phys Suppl 1992, 108, 117-131.
- (1992) Prog Theo Phys Suppl , vol.108 , pp. 117-131
- Kotani, A.¹ Yamazaki, T.²

6
- 0004032707
- Taylor and Francis: London
- Mott, N. F. Metal-Insulator Transitions; Taylor and Francis: London, 1974.
- (1974) Metal-Insulator Transitions
- Mott, N.F.¹

7
- 0000211878
- Hubbard, J. Proc Roy Soc (London) A 1963, 276, 238-258; Ibid 1964, 281, 401-419.
- (1963) Proc Roy Soc (London) A , vol.276 , pp. 238-258
- Hubbard, J.¹

8
- 0000454429
- Hubbard, J. Proc Roy Soc (London) A 1963, 276, 238-258; Ibid 1964, 281, 401-419.
- (1964) Proc Roy Soc (London) A , vol.281 , pp. 401-419

9
- 0000783857
- and references therein
- Caciuffo, R.; Amoretti, G.; Santini, P.; Lander, G. H.; Kulda, J.; de V. Du Plessis, P. Phys Rev B 1999, 59, 13892-13900, and references therein.
- (1999) Phys Rev B , vol.59 , pp. 13892-13900
- Caciuffo, R.¹ Amoretti, G.² Santini, P.³ Lander, G.H.⁴ Kulda, J.⁵ De Du Plessis, V.P.⁶

10
- 4243483471
- Kelly, P. J.; Brooks, M. S. S. J Phys C Solid St Phys 1980, 13, L939-L945.
- (1980) J Phys C Solid St Phys , vol.13
- Kelly, P.J.¹ Brooks, M.S.S.²

11
- 0020707896
- Brooks, M. S. S.; Kelly, P. J. Sol State Comm 1983, 45, 689-692.
- (1983) Sol State Comm , vol.45 , pp. 689-692
- Brooks, M.S.S.¹ Kelly, P.J.²

12
- 0001344831
- Kelly, P. J.; Brooks, M. S. S. J Chem Soc Faraday Trans 1987, 83, 1189-1203.
- (1987) J Chem Soc Faraday Trans , vol.83 , pp. 1189-1203
- Kelly, P.J.¹ Brooks, M.S.S.²

13
- 0001258762
- Petit, T.; Morel, B.; Lemaignan, C.; Pasturel, A.; Bigot, B. Phil Mag B 1996, 73, 893-904.
- (1996) Phil Mag B , vol.73 , pp. 893-904
- Petit, T.¹ Morel, B.² Lemaignan, C.³ Pasturel, A.⁴ Bigot, B.⁵

14
- 0001273906
- Dudarev, S. L.; Nguyen Manh, D.; Sutton, A. P. Phil Mag B 1997, 75, 613-628.
- (1997) Phil Mag B , vol.75 , pp. 613-628
- Dudarev, S.L.¹ Nguyen Manh, D.² Sutton, A.P.³

15
- 0032025558
- Dudarev, S. L.; Botton, G. A.; Sasarov, S. Y.; Szotek, Z.; Temmerman, W. M.; Sutton, A. P. Phys Stat Sol A 1998, 166, 429-443.
- (1998) Phys Stat Sol A , vol.166 , pp. 429-443
- Dudarev, S.L.¹ Botton, G.A.² Sasarov, S.Y.³ Szotek, Z.⁴ Temmerman, W.M.⁵ Sutton, A.P.⁶

16
- 10644250257
- Hohenberg, P.; Kohn, W. Phys Rev B 1964, 136, 864-871.
- (1964) Phys Rev B , vol.136 , pp. 864-871
- Hohenberg, P.¹ Kohn, W.²

17
- 0042113153
- Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133-1138.
- (1965) Phys Rev A , vol.140 , pp. 1133-1138
- Kohn, W.¹ Sham, L.J.²

18
- 0348120415
- Hedin, L.; Lundqvist, B. I. J Phys C 1971, 4, 2064-2083.
- (1971) J Phys C , vol.4 , pp. 2064-2083
- Hedin, L.¹ Lundqvist, B.I.²

19
- 3343027270
- Langreth, D. C.; Mehl, M. J. Phys Rev Lett 1981, 47, 446-450.
- (1981) Phys Rev Lett , vol.47 , pp. 446-450
- Langreth, D.C.¹ Mehl, M.J.²

20
- 0001437693
- Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys Rev B 1991, 44, 943-954; Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Phys Rev B 1993, 48, 16929-16934; Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys Rev B 1995, 52, R5467-R5470.
- (1991) Phys Rev B , vol.44 , pp. 943-954
- Anisimov, V.I.¹ Zaanen, J.² Andersen, O.K.³

21
- 0001075886
- Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys Rev B 1991, 44, 943-954; Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Phys Rev B 1993, 48, 16929-16934; Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys Rev B 1995, 52, R5467-R5470.
- (1993) Phys Rev B , vol.48 , pp. 16929-16934
- Anisimov, V.I.¹ Solovyev, I.V.² Korotin, M.A.³ Czyzyk, M.T.⁴ Sawatzky, G.A.⁵

22
- 35949006498
- Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys Rev B 1991, 44, 943-954; Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A.; Czyzyk, M. T.; Sawatzky, G. A. Phys Rev B 1993, 48, 16929-16934; Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Phys Rev B 1995, 52, R5467-R5470.
- (1995) Phys Rev B , vol.52
- Liechtenstein, A.I.¹ Anisimov, V.I.² Zaanen, J.³

23
- 0020100365
- and references therein
- Benedict, U.; Andreetti, G. D.; Fournier, J. M.; Waintal, A. J Phys Lett 1982, 43, L171-L177, and references therein.
- (1982) J Phys Lett , vol.43
- Benedict, U.¹ Andreetti, G.D.² Fournier, J.M.³ Waintal, A.⁴

24
- 70350319078
- and references therein
- Benedict, U.; Holzapfel, W. B. Handbook Phys Chem Rare Earths 1993, 17, 245-296, and references therein.
- (1993) Handbook Phys Chem Rare Earths , vol.17 , pp. 245-296
- Benedict, U.¹ Holzapfel, W.B.²

25
- 0000500720
- Boettger, J. C. Phys Rev B 1998, 57, 8743-8746.
- (1998) Phys Rev B , vol.57 , pp. 8743-8746
- Boettger, J.C.¹

26
- 0342723815
- unpublished
- Boettger, J. C., unpublished.
- Boettger, J.C.¹

27
- 0000136683
- Boettger, J. C. Int J Quantum Chem Symp 1993, 27, 147-154; Boettger, J. C.; Trickey, S. B. Phys Rev B 1985, 32, 1356-1358; Mintmire, J. W.; Sabin, J. R.; Trickey, S. B. Phys Rev B 1982, 26, 1743-1753.
- (1993) Int J Quantum Chem Symp , vol.27 , pp. 147-154
- Boettger, J.C.¹

28
- 0001121556
- Boettger, J. C. Int J Quantum Chem Symp 1993, 27, 147-154; Boettger, J. C.; Trickey, S. B. Phys Rev B 1985, 32, 1356-1358; Mintmire, J. W.; Sabin, J. R.; Trickey, S. B. Phys Rev B 1982, 26, 1743-1753.
- (1985) Phys Rev B , vol.32 , pp. 1356-1358
- Boettger, J.C.¹ Trickey, S.B.²

29
- 0000110849
- Boettger, J. C. Int J Quantum Chem Symp 1993, 27, 147-154; Boettger, J. C.; Trickey, S. B. Phys Rev B 1985, 32, 1356-1358; Mintmire, J. W.; Sabin, J. R.; Trickey, S. B. Phys Rev B 1982, 26, 1743-1753.
- (1982) Phys Rev B , vol.26 , pp. 1743-1753
- Mintmire, J.W.¹ Sabin, J.R.² Trickey, S.B.³

30
- 36449008151
- Birkenheuer, U.; Boettger, J. C.; Rösch, N. J Chem Phys 1994, 100, 6826-6836; Birkenheuer, U. Disertation, TU München (1994).
- (1994) J Chem Phys , vol.100 , pp. 6826-6836
- Birkenheuer, U.¹ Boettger, J.C.² Rösch, N.³

31
- 36449008151
- Disertation, TU München
- Birkenheuer, U.; Boettger, J. C.; Rösch, N. J Chem Phys 1994, 100, 6826-6836; Birkenheuer, U. Disertation, TU München (1994).
- (1994)
- Birkenheuer, U.¹

32
- 0001047514
- Boettger, J. C. Int J Quantum Chem Symp 1995, 29, 197-202.
- (1995) Int J Quantum Chem Symp , vol.29 , pp. 197-202
- Boettger, J.C.¹

33
- 0002851019
- Ziesche, P.; Eschrig, H., Eds.; Academic, Berlin
- Perdew, J. P. In Electronic Structure of Solids, Ziesche, P.; Eschrig, H., Eds.; Academic, Berlin, 1991; pp. 11-20.
- (1991) Electronic Structure of Solids , pp. 11-20
- Perdew, J.P.¹

34
- 0000974024
- and references therein
- Dunlap, B. I.; Rösch, N. Adv Quantum Chem 1990, 21, 317-339, and references therein.
- (1990) Adv Quantum Chem , vol.21 , pp. 317-339
- Dunlap, B.I.¹ Rösch, N.²

35
- 0001547153
- and references therein
- Mintmire, J. W. Phys Rev B 1989, 39, 13350-13357, and references therein.
- (1989) Phys Rev B , vol.39 , pp. 13350-13357
- Mintmire, J.W.¹

36
- 84990631940
- Kutzelnigg, W. Int J Quantum Chem 1984, 25, 107-129.
- (1984) Int J Quantum Chem , vol.25 , pp. 107-129
- Kutzelnigg, W.¹

37
- 36148931496
- Douglas, M.; Kroll, N. M. Ann Phys 1974, 82, 89-155.
- (1974) Ann Phys , vol.82 , pp. 89-155
- Douglas, M.¹ Kroll, N.M.²

38
- 26544478463
- Hess, B. A. Phys Rev A 1986, 33, 3742-3748; Jansen, G.; Hess, B. A. Phys Rev A 1989, 39, 6016-6017; Geipel, N. J. M.; Hess, B. A. Chem Phys Lett 1997, 273, 62-70.
- (1986) Phys Rev A , vol.33 , pp. 3742-3748
- Hess, B.A.¹

39
- 0000110072
- Hess, B. A. Phys Rev A 1986, 33, 3742-3748; Jansen, G.; Hess, B. A. Phys Rev A 1989, 39, 6016-6017; Geipel, N. J. M.; Hess, B. A. Chem Phys Lett 1997, 273, 62-70.
- (1989) Phys Rev A , vol.39 , pp. 6016-6017
- Jansen, G.¹ Hess, B.A.²

40
- 0031564817
- Hess, B. A. Phys Rev A 1986, 33, 3742-3748; Jansen, G.; Hess, B. A. Phys Rev A 1989, 39, 6016-6017; Geipel, N. J. M.; Hess, B. A. Chem Phys Lett 1997, 273, 62-70.
- (1997) Chem Phys Lett , vol.273 , pp. 62-70
- Geipel, N.J.M.¹ Hess, B.A.²

41
- 0000903747
- Rösch, N.; Häberlen, O. D. J Chem Phys 1992, 96, 6322-6323; Häberlen, O. D.; Rösch, N. Chem Phys Lett 1992, 199, 491-496; Häberlen, O. D. Ph.D. Thesis, Technische Universität München (1993).
- (1992) J Chem Phys , vol.96 , pp. 6322-6323
- Rösch, N.¹ Häberlen, O.D.²

42
- 26544471095
- Rösch, N.; Häberlen, O. D. J Chem Phys 1992, 96, 6322-6323; Häberlen, O. D.; Rösch, N. Chem Phys Lett 1992, 199, 491-496; Häberlen, O. D. Ph.D. Thesis, Technische Universität München (1993).
- (1992) Chem Phys Lett , vol.199 , pp. 491-496
- Häberlen, O.D.¹ Rösch, N.²

43
- 0000903747
- Ph.D. Thesis, Technische Universität München
- Rösch, N.; Häberlen, O. D. J Chem Phys 1992, 96, 6322-6323; Häberlen, O. D.; Rösch, N. Chem Phys Lett 1992, 199, 491-496; Häberlen, O. D. Ph.D. Thesis, Technische Universität München (1993).
- (1993)
- Häberlen, O.D.¹

44
- 0000947213
- Jones, M. D.; Boettger, J. C.; Albers, R. C.; Singh, D. J. Phys Rev B 2000, 61, 4644-4650.
- (2000) Phys Rev B , vol.61 , pp. 4644-4650
- Jones, M.D.¹ Boettger, J.C.² Albers, R.C.³ Singh, D.J.⁴

45
- 0002662441
- Minami, T.; Matsuoka, O. Theo Chim Acta 1995, 90, 27-39.
- (1995) Theo Chim Acta , vol.90 , pp. 27-39
- Minami, T.¹ Matsuoka, O.²

46
- 0004002510
- unpublished
- Van Duijneveldt, F. B. IBM Research Report RJ945, unpublished.
- IBM Research Report RJ945
- Van Duijneveldt, F.B.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.