SCOPUS 정보 검색 플랫폼

Physical Review B - Condensed Matter and Materials Physics

Volumn 84, Issue 8, 2011, Pages

Charge disproportionation and Jahn-Teller distortion in LiNiO2 and NaNiO2: A density functional theory study

(3) Chen, Hungru a Freeman, Colin L a Harding, John H a

a UNIVERSITY OF SHEFFIELD (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80052443869 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.84.085108 Document Type: Article

Times cited : (83)

References (43)

1
- 0000292552
- PLRBAQ 1098-0121 10.1103/PhysRevB.61.1240
- D. Mertz, Y. Ksari, F. Celestini, J. M. Debierre, A. Stepanov, and C. Delmas, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.61.1240 61, 1240 (2000).
- (2000) Phys. Rev. B , vol.61 , pp. 1240
- Mertz, D.¹ Ksari, Y.² Celestini, F.³ Debierre, J.M.⁴ Stepanov, A.⁵ Delmas, C.⁶

2
- 0001996985
- CHPLBC 0009-2614 10.1016/S0009-2614(99)00650-8
- L. A. Montoro, M. Abbate, E. C. Almeida, and J. M. Rosolen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00650-8 309, 14 (1999).
- (1999) Chem. Phys. Lett. , vol.309 , pp. 14
- Montoro, L.A.¹ Abbate, M.² Almeida, E.C.³ Rosolen, J.M.⁴

3
- 36549003056
- PLRBAQ 1098-0121 10.1103/PhysRevB.76.195122
- J. S. Kang, S. S. Lee, G. Kim, H. J. Lee, H. K. Song, Y. J. Shin, S. W. Han, C. Hwang, M. C. Jung, H. J. Shin, B. H. Kim, S. K. Kwon, and B. I. Min, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.76.195122 76, 195122 (2007).
- (2007) Phys. Rev. B , vol.76 , pp. 195122
- Kang, J.S.¹ Lee, S.S.² Kim, G.³ Lee, H.J.⁴ Song, H.K.⁵ Shin, Y.J.⁶ Han, S.W.⁷ Hwang, C.⁸ Jung, M.C.⁹ Shin, H.J.¹⁰ Kim, B.H.¹¹ Kwon, S.K.¹² Min, B.I.¹³

4
- 33644955637
- First-principles multielectron calculations of Ni L2,3 NEXAFS and ELNES for LiNi O2 and related compounds
- DOI 10.1103/PhysRevB.72.075123
- H. Ikeno, I. Tanaka, Y. Koyama, T. Mizoguchi, and K. Ogasawara, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.72.075123 72, 075123 (2005). (Pubitemid 43406269)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.72 , Issue.7 , pp. 075123
- Ikeno, H.¹ Tanaka, I.² Koyama, Y.³ Mizoguchi, T.⁴ Ogasawara, K.⁵

5
- 20144388013
- 2 studied by neutron diffraction
- DOI 10.1103/PhysRevB.71.064410, 064410
- J. H. Chung, Th. Proffen, S. Shamoto, A. M. Ghorayeb, L. Croguennec, W. Tian, B. C. Sales, R. Jin, D. Mandrus, and T. Egami, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.71.064410 71, 064410 (2005). (Pubitemid 40467473)
- (2005) Physical Review B - Condensed Matter and Materials Physics , vol.71 , Issue.6 , pp. 0644101-06441011
- Chung, J.-H.¹ Proffen, Th.² Shamoto, S.³ Ghorayeb, A.M.⁴ Croguennec, L.⁵ Tian, W.⁶ Sales, B.C.⁷ Jin, R.⁸ Mandrus, D.⁹ Egami, T.¹⁰

6
- 0001325964
- PLRBAQ 1098-0121 10.1103/PhysRevB.56.1354
- M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.56.1354 56, 1354 (1997).
- (1997) Phys. Rev. B , vol.56 , pp. 1354
- Aydinol, M.K.¹ Kohan, A.F.² Ceder, G.³ Cho, K.⁴ Joannopoulos, J.⁵

7
- 33749454094
- Ground state valency and spin configuration of the Ni ions in nickelates
- DOI 10.1103/PhysRevLett.97.146405
- L. Petit, G. M. Stocks, T. Egami, Z. Szotek, and W. M. Temmerman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.146405 97, 146405 (2006). (Pubitemid 44522666)
- (2006) Physical Review Letters , vol.97 , Issue.14 , pp. 146405
- Petit, L.¹ Stocks, G.M.² Egami, T.³ Szotek, Z.⁴ Temmerman, W.M.⁵

8
- 0029290357
- SSCOA4 0038-1098 10.1016/0038-1098(95)00020-8
- A. Rougier, C. Delmas, and A. V. Chadwick, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(95)00020-8 94, 123 (1995).
- (1995) Solid State Commun. , vol.94 , pp. 123
- Rougier, A.¹ Delmas, C.² Chadwick, A.V.³

9
- 0000260859
- 2, a Cathode Material in a Rechargeable Lithium Battery, byin SituX-Ray Absorption Fine Structure Analysis
- DOI 10.1006/jssc.1998.7943, PII S0022459698979439
- I. Nakai, K. Takahashi, Y. Shiraishi, T. Nakagome, and F. Nishikawa, J. Solid State Chem. JSSCBI 0022-4596 10.1006/jssc.1998.7943 140, 145 (1998). (Pubitemid 128349855)
- (1998) Journal of Solid State Chemistry , vol.140 , Issue.1 , pp. 145-148
- Nakai, I.¹ Takahashi, K.² Shiraishi, Y.³ Nakagome, T.⁴ Nishikawa, F.⁵

10
- 0343271167
- 0022-3697 10.1016/0022-3697(58)90136-7
- J. B. Goodenough, D. G. Wickham, and W. J. Croft, J. Phys. Chem. Solids 0022-3697 10.1016/0022-3697(58)90136-7 5, 107 (1958).
- (1958) J. Phys. Chem. Solids , vol.5 , pp. 107
- Goodenough, J.B.¹ Wickham, D.G.² Croft, W.J.³

11
- 0035896841
- 2
- DOI 10.1103/PhysRevLett.86.3638
- F. Reynaud, D. Mertz, F. Celestini, J. M. Debierre, A. M. Ghorayeb, P. Simon, A. Stepanov, J. Voiron, and C. Delmas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.3638 86, 3638 (2001). (Pubitemid 32419007)
- (2001) Physical Review Letters , vol.86 , Issue.16 , pp. 3638-3640
- Reynaud, F.¹ Mertz, D.² Celestini, F.³ Debierre, J.-M.⁴ Ghorayeb, A.M.⁵ Simon, P.⁶ Stepanov, A.⁷ Voiron, J.⁸ Delmas, C.⁹

12
- 67651152561
- SSIOD3 0167-2738 10.1016/j.ssi.2009.06.009
- J. Cao, H. Zou, C. Guo, Z. Chen, and S. Pu, Solid State Ionics SSIOD3 0167-2738 10.1016/j.ssi.2009.06.009 180, 1209 (2009).
- (2009) Solid State Ionics , vol.180 , pp. 1209
- Cao, J.¹ Zou, H.² Guo, C.³ Chen, Z.⁴ Pu, S.⁵

13
- 79959772380
- Z. Chen, H. Zou, X. Zhu, J. Zou, and J. Cao, J. Solid State Chem., doi: 10.1016/j.jssc.2011.05.024 (2011).
- (2011) J. Solid State Chem.
- Chen, Z.¹ Zou, H.² Zhu, X.³ Zou, J.⁴ Cao, J.⁵

14
- 0001061550
- PLRBAQ 1098-0121 10.1103/PhysRevB.46.4414
- J. L. Garcia-Munoz, J. Rodriguez-Carvajal, P. Lacorre, and J. B. Torrance, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.46.4414 46, 4414 (1992).
- (1992) Phys. Rev. B , vol.46 , pp. 4414
- Garcia-Munoz, J.L.¹ Rodriguez-Carvajal, J.² Lacorre, P.³ Torrance, J.B.⁴

15
- 66249098101
- PLRBAQ 1098-0121 10.1103/PhysRevB.79.134432
- J. L. Garcia-Munoz, M. A. G. Aranda, J. A. Alonso, and M. J. Martinez-Lope, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.79.134432 79, 134432 (2009).
- (2009) Phys. Rev. B , vol.79 , pp. 134432
- Garcia-Munoz, J.L.¹ Aranda, M.A.G.² Alonso, J.A.³ Martinez-Lope, M.J.⁴

16
- 0000936550
- PLRBAQ 1098-0121 10.1103/PhysRevB.61.1756
- J. A. Alonso, M. J. Martinez-Lope, M. T. Casais, J. L. Garcia-Munoz, and M. T. Fernandez-Diaz, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.61.1756 61, 1756 (2000).
- (2000) Phys. Rev. B , vol.61 , pp. 1756
- Alonso, J.A.¹ Martinez-Lope, M.J.² Casais, M.T.³ Garcia-Munoz, J.L.⁴ Fernandez-Diaz, M.T.⁵

17
- 0001088066
- PRLTAO 0031-9007 10.1103/PhysRevLett.82.3871
- J. A. Alonso, J. L. Garcia-Munoz, M. T. Fernandez-Diaz, M. A. G. Aranda, M. J. Martinez-Lope, and M. T. Casais, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3871 82, 3871 (1999).
- (1999) Phys. Rev. Lett. , vol.82 , pp. 3871
- Alonso, J.A.¹ Garcia-Munoz, J.L.² Fernandez-Diaz, M.T.³ Aranda, M.A.G.⁴ Martinez-Lope, M.J.⁵ Casais, M.T.⁶

18
- 41549097344
- PLRBAQ 1098-0121 10.1103/PhysRevB.77.094439
- E. Wawrzynska, R. Coldea, E. M. Wheeler, T. Sorgel, M. Jansen, R. M. Ibberson, P. G. Radaelli, and M. Koza, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.77.094439 77, 094439 (2008).
- (2008) Phys. Rev. B , vol.77 , pp. 094439
- Wawrzynska, E.¹ Coldea, R.² Wheeler, E.M.³ Sorgel, T.⁴ Jansen, M.⁵ Ibberson, R.M.⁶ Radaelli, P.G.⁷ Koza, M.⁸

19
- 38949102660
- 0897-4756 10.1021/cm702981a
- X. Yang, K. Takada, M. Itose, Y. Ebina, R. Ma, K. Fukuda, and T. Sasaki, Chem. Mater. 0897-4756 10.1021/cm702981a 20, 479 (2007).
- (2007) Chem. Mater. , vol.20 , pp. 479
- Yang, X.¹ Takada, K.² Itose, M.³ Ebina, Y.⁴ Ma, R.⁵ Fukuda, K.⁶ Sasaki, T.⁷

20
- 34247571513
- Charge ordering as alternative to Jahn-Teller distortion
- DOI 10.1103/PhysRevLett.98.176406
- I. I. Mazin, D. I. Khomskii, R. Lengsdorf, J. A. Alonso, W. G. Marshall, R. M. Ibberson, A. Podlesnyak, M. J. MartInez-Lope, and M. M. Abd-Elmeguid, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.98.176406 98, 176406 (2007). (Pubitemid 46676956)
- (2007) Physical Review Letters , vol.98 , Issue.17 , pp. 176406
- Mazin, I.I.¹ Khomskii, D.I.² Lengsdorf, R.³ Alonso, J.A.⁴ Marshall, W.G.⁵ Ibberson, R.M.⁶ Podlesnyak, A.⁷ Martinez-Lope, M.J.⁸ Abd-Elmeguid, M.M.⁹

21
- 0030589887
- Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations
- DOI 10.1016/0009-2614(95)01415-2
- W. C. Mackrodt, N. M. Harrison, V. R. Saunders, N. L. Allan, and M. D. Towler, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)01415-2 250, 66 (1996). (Pubitemid 126168913)
- (1996) Chemical Physics Letters , vol.250 , Issue.1 , pp. 66-70
- Mackrodt, W.C.¹ Harrison, N.M.² Saunders, V.R.³ Allan, N.L.⁴ Towler, M.D.⁵

22
- 3142713276
- 0953-8984 10.1088/0953-8984/16/27/015
- W. C. Mackrodt and D. S. Middlemiss, J. Phys. Cond. Mat. 0953-8984 10.1088/0953-8984/16/27/015 16, S2811 (2004).
- (2004) J. Phys. Cond. Mat. , vol.16 , pp. 2811
- MacKrodt, W.C.¹ Middlemiss, D.S.²

23
- 3342903134
- PRLTAO 0031-9007 10.1103/PhysRevLett.62.221
- P. Kuiper, G. Kruizinga, J. Ghijsen, G. A. Sawatzky, and H. Verweij, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.62.221 62, 221 (1989).
- (1989) Phys. Rev. Lett. , vol.62 , pp. 221
- Kuiper, P.¹ Kruizinga, G.² Ghijsen, J.³ Sawatzky, G.A.⁴ Verweij, H.⁵

24
- 0001325964
- PLRBAQ 1098-0121 10.1103/PhysRevB.56.1354
- M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. Joannopoulos, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.56.1354 56, 1354 (1997).
- (1997) Phys. Rev. B , vol.56 , pp. 1354
- Aydinol, M.K.¹ Kohan, A.F.² Ceder, G.³ Cho, K.⁴ Joannopoulos, J.⁵

25
- 0000166138
- PLRBAQ 1098-0121 10.1103/PhysRevB.63.224304
- C. A. Marianetti, D. Morgan, and G. Ceder, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.63.224304 63, 224304 (2001).
- (2001) Phys. Rev. B , vol.63 , pp. 224304
- Marianetti, C.A.¹ Morgan, D.² Ceder, G.³

26
- 77953916730
- JSSCBI 0022-4596 10.1016/j.jssc.2010.05.019
- K. Mukai, J. Sugiyama, and Y. Aoki, J. Solid State Chem. JSSCBI 0022-4596 10.1016/j.jssc.2010.05.019 183, 1726 (2010).
- (2010) J. Solid State Chem. , vol.183 , pp. 1726
- Mukai, K.¹ Sugiyama, J.² Aoki, Y.³

27
- 0001437693
- PLRBAQ 1098-0121 10.1103/PhysRevB.44.943
- V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.44.943 44, 943 (1991).
- (1991) Phys. Rev. B , vol.44 , pp. 943
- Anisimov, V.I.¹ Zaanen, J.² Andersen, O.K.³

28
- 4243943295
- PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

29
- 25744460922
- PLRBAQ 1098-0121 10.1103/PhysRevB.50.17953
- P. E. Blochl, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
- (1994) Phys. Rev. B , vol.50 , pp. 17953
- Blochl, P.E.¹

30
- 0001189461
- PLRBAQ 1098-0121 10.1103/PhysRevB.59.6120
- S. K. Mishra and G. Ceder, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.59.6120 59, 6120 (1999).
- (1999) Phys. Rev. B , vol.59 , pp. 6120
- Mishra, S.K.¹ Ceder, G.²

31
- 0001486791
- PLRBAQ 1098-0121 10.1103/PhysRevB.57.1505
- S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.57.1505 57, 1505 (1998).
- (1998) Phys. Rev. B , vol.57 , pp. 1505
- Dudarev, S.L.¹ Botton, G.A.² Savrasov, S.Y.³ Humphreys, C.J.⁴ Sutton, A.P.⁵

32
- 13944258932
- First-principles prediction of redox potentials in transition-metal compounds with LDA + U
- DOI 10.1103/PhysRevB.70.235121, 235121
- eff by a few tenths of an electron volt, and we have chosen 6.5 eV for convenience. (Pubitemid 40270738)
- (2004) Physical Review B - Condensed Matter and Materials Physics , vol.70 , Issue.23 , pp. 1-8
- Zhou, F.¹ Cococcioni, M.² Marianetti, C.A.³ Morgan, D.⁴ Ceder, G.⁵

33
- 61649085018
- JALCEU 0925-8388 10.1016/j.jallcom.2008.06.123
- C. Y. Ouyang, S. Q. Shi, and M. S. Lei, J. Alloys Compd. JALCEU 0925-8388 10.1016/j.jallcom.2008.06.123 474, 370 (2009).
- (2009) J. Alloys Compd. , vol.474 , pp. 370
- Ouyang, C.Y.¹ Shi, S.Q.² Lei, M.S.³

34
- 0036306029
- JUPSAU 0031-9015 10.1143/JPSJ.71.1226
- S. Yamamoto and T. Fujiwara, J. Phys. Soc. Jpn. JUPSAU 0031-9015 10.1143/JPSJ.71.1226 71, 1226 (2002).
- (2002) J. Phys. Soc. Jpn. , vol.71 , pp. 1226
- Yamamoto, S.¹ Fujiwara, T.²

35
- 19644401482
- PRLTAO 0031-9007 10.1103/PhysRevLett.93.156403
- H.-T. Jeng, G. Y. Guo, and D. J. Huang, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.156403 93, 156403 (2004).
- (2004) Phys. Rev. Lett. , vol.93 , pp. 156403
- Jeng, H.-T.¹ Guo, G.Y.² Huang, D.J.³

36
- 77955734352
- PLRBAQ 1098-0121 10.1103/PhysRevB.81.205113
- F. Zhou and G. Ceder, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.81. 205113 81, 205113 (2010).
- (2010) Phys. Rev. B , vol.81 , pp. 205113
- Zhou, F.¹ Ceder, G.²

37
- 2442537377
- PLRBAQ 1098-0121 10.1103/PhysRevB.54.11169
- G. Kresse and J. Furthmuller, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.54.11169 54, 11169 (1996).
- (1996) Phys. Rev. B , vol.54 , pp. 11169
- Kresse, G.¹ Furthmuller, J.²

38
- 0027812851
- SSIOD3 0167-2738 10.1016/0167-2738(93)90317-V
- W. Li, J. N. Reimers, and J. R. Dann, Solid State Ionics SSIOD3 0167-2738 10.1016/0167-2738(93)90317-V 67, 123 (1993).
- (1993) Solid State Ionics , vol.67 , pp. 123
- Li, W.¹ Reimers, J.N.² Dann, J.R.³

39
- 0036149630
- 2
- DOI 10.1016/S0167-2738(01)00992-4, PII S0167273801009924
- J. Molenda, P. Wilk, and J. Marzec, Solid State Ionics SSIOD3 0167-2738 10.1016/S0167-2738(01)00992-4 146, 73 (2002). (Pubitemid 34086627)
- (2002) Solid State Ionics , vol.146 , Issue.1-2 , pp. 73-79
- Molenda, J.¹ Wilk, P.² Marzec, J.³

40
- 33845518500
- Influence of the exchange screening parameter on the performance of screened hybrid functionals
- DOI 10.1063/1.2404663
- A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
- (2006) Journal of Chemical Physics , vol.125 , Issue.22 , pp. 224106
- Krukau, A.V.¹ Vydrov, O.A.² Izmaylov, A.F.³ Scuseria, G.E.⁴

41
- 20944433754
- 2: A density-functional study
- DOI 10.1063/1.1854414, 10A314
- H. Meskine and S. Satpathy, J Appl. Phys. 0021-8979 10.1063/1.1854414 97, 10A314 (2005). (Pubitemid 40866195)
- (2005) Journal of Applied Physics , vol.97 , Issue.10 , pp. 1-3
- Meskine, H.¹ Satpathy, S.²

42
- 78650809148
- PLRBAQ 1098-0121 10.1103/PhysRevB.82.224412
- J. Sugiyama, Y. Ikedo, K. Mukai, H. Nozaki, M. Mansson, O. Ofer, M. Harada, K. Kamazawa, Y. Miyake, J. H. Brewer, E. J. Ansaldo, K. H. Chow, I. Watanabe, and T. Ohzuku, Phys. Rev. B PLRBAQ 1098-0121 10.1103/PhysRevB.82. 224412 82, 224412 (2010).
- (2010) Phys. Rev. B , vol.82 , pp. 224412
- Sugiyama, J.¹ Ikedo, Y.² Mukai, K.³ Nozaki, H.⁴ Mansson, M.⁵ Ofer, O.⁶ Harada, M.⁷ Kamazawa, K.⁸ Miyake, Y.⁹ Brewer, J.H.¹⁰ Ansaldo, E.J.¹¹ Chow, K.H.¹² Watanabe, I.¹³ Ohzuku, T.¹⁴

43
- 25844490887
- 2 without Jahn-Teller distortion
- DOI 10.1149/1.2033621
- A. N. Mansour, L. Croguennec, and C. Delmas, Electrochem. Solid State Lett. ESLEF6 1099-0062 10.1149/1.2033621 8, A544 (2005). (Pubitemid 41386559)
- (2005) Electrochemical and Solid-State Letters , vol.8 , Issue.10
- Mansour, A.N.¹ Croguennec, L.² Delmas, C.³

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.