-
1
-
-
36248955084
-
-
10.1103/PhysRevB.76.174302
-
Y. A. Du and N. A. W. Holzwarth, Phys. Rev. B 76, 174302 (2007). 10.1103/PhysRevB.76.174302
-
(2007)
Phys. Rev. B
, vol.76
, pp. 174302
-
-
Du, Y.A.1
Holzwarth, N.A.W.2
-
3
-
-
0035539516
-
-
10.1134/1.1405880
-
A. K. Ivanov-Shitz, V. V. Kireev, O. K. Mel'nikov, and L. N. Demainets, Crystallogr. Rep. 46, 864 (2001). 10.1134/1.1405880
-
(2001)
Crystallogr. Rep.
, vol.46
, pp. 864
-
-
Ivanov-Shitz, A.K.1
Kireev, V.V.2
Mel'Nikov, O.K.3
Demainets, L.N.4
-
4
-
-
0026896643
-
-
10.1016/0167-2738(92)90442-R
-
J. B. Bates, N. J. Dudney, G. R. Gruzalski, R. A. Zuhr, A. Choudhury, D. F. Luck, and J. D. Robertson, Solid State Ionics 53-56, 647 (1992). 10.1016/0167-2738(92)90442-R
-
(1992)
Solid State Ionics
, vol.53-56
, pp. 647
-
-
Bates, J.B.1
Dudney, N.J.2
Gruzalski, G.R.3
Zuhr, R.A.4
Choudhury, A.5
Luck, D.F.6
Robertson, J.D.7
-
5
-
-
0027562311
-
-
10.1016/0378-7753(93)80106-Y
-
J. B. Bates, N. J. Dudney, G. R. Gruzalski, R. A. Zuhr, A. Choudhury, D. F. Luck, and J. D. Robertson, J. Power Sources 43-44, 103 (1993). 10.1016/0378-7753(93)80106-Y
-
(1993)
J. Power Sources
, vol.43-44
, pp. 103
-
-
Bates, J.B.1
Dudney, N.J.2
Gruzalski, G.R.3
Zuhr, R.A.4
Choudhury, A.5
Luck, D.F.6
Robertson, J.D.7
-
6
-
-
0001499667
-
-
10.1016/0022-3093(94)00665-2
-
B. Wang, B. S. Kwak, B. C. Sales, and J. B. Bates, J. Non-Cryst. Solids 183, 297 (1995). 10.1016/0022-3093(94)00665-2
-
(1995)
J. Non-Cryst. Solids
, vol.183
, pp. 297
-
-
Wang, B.1
Kwak, B.S.2
Sales, B.C.3
Bates, J.B.4
-
7
-
-
0001693616
-
-
10.1006/jssc.1995.1140
-
B. Wang, B. C. Chakoumakos, B. C. Sales, B. S. Kwak, and J. B. Bates, J. Solid State Chem. 115, 313 (1995). 10.1006/jssc.1995.1140
-
(1995)
J. Solid State Chem.
, vol.115
, pp. 313
-
-
Wang, B.1
Chakoumakos, B.C.2
Sales, B.C.3
Kwak, B.S.4
Bates, J.B.5
-
8
-
-
0031076663
-
-
10.1149/1.1837443
-
X. Yu, J. B. Bates, J. G. E. Jellison, and F. X. Hart, J. Electrochem. Soc. 144, 524 (1997). 10.1149/1.1837443
-
(1997)
J. Electrochem. Soc.
, vol.144
, pp. 524
-
-
Yu, X.1
Bates, J.B.2
Jellison, J.G.E.3
Hart, F.X.4
-
12
-
-
10644250257
-
-
10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
13
-
-
0042113153
-
-
10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
14
-
-
33645898818
-
-
10.1103/PhysRevB.45.13244
-
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
15
-
-
56349154949
-
-
Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density functional theory, and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org
-
Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density functional theory, and coordinated by Paolo Giannozzi. See http://www.pwscf.org and http://www.quantum-espresso. org
-
-
-
-
16
-
-
20544463457
-
-
10.1103/PhysRevB.41.7892;
-
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) 10.1103/PhysRevB.41.7892
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
17
-
-
56349112826
-
-
the USPP code is available from the web site
-
the USPP code is available from the web site http://www.physics.rutgers. edu/~dhv/uspp/
-
-
-
-
19
-
-
56349140012
-
-
available from the web site
-
available from the web site http://pwpaw.wfu.edu
-
-
-
-
21
-
-
56349149987
-
-
available from the web site
-
available from the web site http://pwpaw.wfu.edu
-
-
-
-
22
-
-
25744460922
-
-
10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
23
-
-
0001667416
-
-
10.1103/PhysRevB.55.2005
-
N. A. W. Holzwarth, G. E. Matthews, R. B. Dunning, A. R. Tackett, and Y. Zeng, Phys. Rev. B 55, 2005 (1997). 10.1103/PhysRevB.55.2005
-
(1997)
Phys. Rev. B
, vol.55
, pp. 2005
-
-
Holzwarth, N.A.W.1
Matthews, G.E.2
Dunning, R.B.3
Tackett, A.R.4
Zeng, Y.5
-
24
-
-
0033497492
-
-
10.1016/S1093-3263(99)00028-5
-
A. Kokalj, J. Mol. Graphics Modell. 17, 176 (1999). 10.1016/S1093- 3263(99)00028-5
-
(1999)
J. Mol. Graphics Modell.
, vol.17
, pp. 176
-
-
Kokalj, A.1
-
25
-
-
56349117577
-
-
OPENDX-the open source software project based on IBM's Visualization Data Explorer-is available from the web site
-
OPENDX-the open source software project based on IBM's Visualization Data Explorer-is available from the web site http://www.opendx.org
-
-
-
-
26
-
-
0000220710
-
-
edited by B. J. Berne G. Ciccotti, and D. F. Coker World Scientific, Singapore
-
H. Jónsson, G. Mills, and K. W. Jacobsen, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by, B. J. Berne,,, G. Ciccotti,, and, D. F. Coker, (World Scientific, Singapore, 1998), pp. 385-404.
-
(1998)
Classical and Quantum Dynamics in Condensed Phase Simulations
, pp. 385-404
-
-
Jónsson, H.1
Mills, G.2
Jacobsen, K.W.3
-
29
-
-
0038569732
-
-
Space-Group Symmetry Vol. 5th ed., edited by T. Hahn (Kluwer, Dordrecht
-
International Tables for Crystallography, Space-Group Symmetry Vol. A, 5th ed., edited by, T. Hahn, (Kluwer, Dordrecht, 2002).
-
(2002)
International Tables for Crystallography
-
-
-
30
-
-
0000025088
-
-
10.1107/S0365110X60002132
-
J. Zemann, Acta Crystallogr. 13, 863 (1960). 10.1107/S0365110X60002132
-
(1960)
Acta Crystallogr.
, vol.13
, pp. 863
-
-
Zemann, J.1
-
32
-
-
0002988623
-
-
10.1021/ic50047a027
-
C. Keffer, A. Mighell, F. Mauer, H. Swanson, and S. Block, Inorg. Chem. 6, 119 (1967). 10.1021/ic50047a027
-
(1967)
Inorg. Chem.
, vol.6
, pp. 119
-
-
Keffer, C.1
Mighell, A.2
Mauer, F.3
Swanson, H.4
Block, S.5
-
33
-
-
56349102695
-
-
In order to simplify the comparison between the PNP and POP structures, we used the same stoichiometry of Li3-1/16 PO4-2/16 N1/16 for both simulations. For the POP structures, we substituted a N ion for O far from the defect site, so that the results would not appreciably affected by N. The N contributions to the densities of states were omitted from the plot for the POP defect in Fig. 5. The N contribution could also affect the total energy estimate, but we expect the corresponding energies given in Table 1 to vary by no more than 0.2 eV.
-
In order to simplify the comparison between the PNP and POP structures, we used the same stoichiometry of Li3-1/16 PO4-2/16 N1/16 for both simulations. For the POP structures, we substituted a N ion for O far from the defect site, so that the results would not appreciably affected by N. The N contributions to the densities of states were omitted from the plot for the POP defect in Fig. 5. The N contribution could also affect the total energy estimate, but we expect the corresponding energies given in Table 1 to vary by no more than 0.2 eV.
-
-
-
-
34
-
-
56349130654
-
-
See EPAPS Document No. E-PRBMDO-78-100837 for additional structural diagrams, densities of states, and electron-density contour plots. For more information on EPAPS, see
-
See EPAPS Document No. E-PRBMDO-78-100837 for additional structural diagrams, densities of states, and electron-density contour plots. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
-
-
-
-
36
-
-
56349114924
-
-
There are two other possible N placements for this interstitial Li-ion site, which have higher energies of 0.01 and 0.21 eV.
-
There are two other possible N placements for this interstitial Li-ion site, which have higher energies of 0.01 and 0.21 eV.
-
-
-
-
37
-
-
0034904710
-
-
10.1007/s002690100161
-
J. M. Léger, J. Haines, C. Chateau, G. Bocquillon, M. W. Schmidt, S. Hull, F. Gorelli, A. Lesauze, and R. Marchand, Phys. Chem. Miner. 28, 388 (2001). 10.1007/s002690100161
-
(2001)
Phys. Chem. Miner.
, vol.28
, pp. 388
-
-
Léger, J.M.1
Haines, J.2
Chateau, C.3
Bocquillon, G.4
Schmidt, M.W.5
Hull, S.6
Gorelli, F.7
Lesauze, A.8
Marchand, R.9
-
39
-
-
0000936657
-
-
10.1006/jssc.1996.0393
-
E. H. Arbib, B. Elouadi, J. P. Chaminade, and J. Darriet, J. Solid State Chem. 127, 350 (1996). 10.1006/jssc.1996.0393
-
(1996)
J. Solid State Chem.
, vol.127
, pp. 350
-
-
Arbib, E.H.1
Elouadi, B.2
Chaminade, J.P.3
Darriet, J.4
-
41
-
-
0031077932
-
-
10.1107/S0108270196011869
-
A. Daidouh, M. L. Veiga, C. Pico, and M. Martinez-Ripoll, Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 53, 167 (1997). 10.1107/S0108270196011869
-
(1997)
Acta Crystallogr., Sect. C: Cryst. Struct. Commun.
, vol.53
, pp. 167
-
-
Daidouh, A.1
Veiga, M.L.2
Pico, C.3
Martinez-Ripoll, M.4
-
43
-
-
17644437527
-
-
10.1016/S0022-3093(01)00655-X
-
A. Le Sauze, L. Montagne, G. Palavit, and R. Marchand, J. Non-Cryst. Solids 293-295, 81 (2001). 10.1016/S0022-3093(01)00655-X
-
(2001)
J. Non-Cryst. Solids
, vol.293-295
, pp. 81
-
-
Le Sauze, A.1
Montagne, L.2
Palavit, G.3
Marchand, R.4
-
44
-
-
0001595285
-
-
10.1107/S0567740879009730
-
D. Tranqui, R. D. Shannon, H. Y. Chen, S. Iijima, and W. H. Baur, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 35, 2479 (1979). 10.1107/S0567740879009730
-
(1979)
Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
, vol.35
, pp. 2479
-
-
Tranqui, D.1
Shannon, R.D.2
Chen, H.Y.3
Iijima, S.4
Baur, W.H.5
-
45
-
-
33947148324
-
-
10.1107/S0108768194002375
-
B. H. W. S. de Jong, D. Ellerbroek, and A. L. Spek, Acta Crystallogr., Sect. B: Struct. Sci. 50, 511 (1994). 10.1107/S0108768194002375
-
(1994)
Acta Crystallogr., Sect. B: Struct. Sci.
, vol.50
, pp. 511
-
-
De Jong, B.H.W.S.1
Ellerbroek, D.2
Spek, A.L.3
-
47
-
-
27644545392
-
-
10.1149/1.2013210
-
M. Miyachi, H. Yamamoto, H. Kawai, T. Ohta, and M. Shirakata, J. Electrochem. Soc. 152, A2089 (2005). 10.1149/1.2013210
-
(2005)
J. Electrochem. Soc.
, vol.152
, pp. 2089
-
-
Miyachi, M.1
Yamamoto, H.2
Kawai, H.3
Ohta, T.4
Shirakata, M.5
-
49
-
-
0036218684
-
-
10.1149/1.1420926
-
C. H. Choi, W. I. Cho, B. W. Cho, H. S. Kim, Y. S. Yoon, and Y. S. Tak, Electrochem. Solid-State Lett. 5, A14 (2002). 10.1149/1.1420926
-
(2002)
Electrochem. Solid-State Lett.
, vol.5
, pp. 14
-
-
Choi, C.H.1
Cho, W.I.2
Cho, B.W.3
Kim, H.S.4
Yoon, Y.S.5
Tak, Y.S.6
-
50
-
-
5044235419
-
-
10.1149/1.1778934
-
W.-Y. Liu, Z.-W. Fu, C.-L. Li, and Q.-Z. Qin, Electrochem. Solid-State Lett. 7, J36 (2004). 10.1149/1.1778934
-
(2004)
Electrochem. Solid-State Lett.
, vol.7
, pp. 36
-
-
Liu, W.-Y.1
Fu, Z.-W.2
Li, C.-L.3
Qin, Q.-Z.4
-
52
-
-
15744390552
-
-
10.1149/1.1856922
-
P. E. Stallworth, F. Vereda, S. G. Greenbaum, T. E. Haas, P. Zerigian, and R. B. Goldner, J. Electrochem. Soc. 152, A516 (2005). 10.1149/1.1856922
-
(2005)
J. Electrochem. Soc.
, vol.152
, pp. 516
-
-
Stallworth, P.E.1
Vereda, F.2
Greenbaum, S.G.3
Haas, T.E.4
Zerigian, P.5
Goldner, R.B.6
-
53
-
-
31644432048
-
-
10.1016/j.ssi.2005.10.021
-
Y. Hamon, A. Douard, F. Sabary, C. Marcel, P. Vinatier, B. Pecquenard, and A. Levasseur, Solid State Ionics 177, 257 (2006). 10.1016/j.ssi.2005.10.021
-
(2006)
Solid State Ionics
, vol.177
, pp. 257
-
-
Hamon, Y.1
Douard, A.2
Sabary, F.3
Marcel, C.4
Vinatier, P.5
Pecquenard, B.6
Levasseur, A.7
-
54
-
-
44149084622
-
-
10.1016/j.ssi.2008.04.004
-
F. Muñoz, A. Durán, L. Pascual, L. Montagne, B. Revel, and A. C. M. Rodrigues, Solid State Ionics 179, 574 (2008). 10.1016/j.ssi.2008.04. 004
-
(2008)
Solid State Ionics
, vol.179
, pp. 574
-
-
Muñoz, F.1
Durán, A.2
Pascual, L.3
Montagne, L.4
Revel, B.5
Rodrigues, A.C.M.6
-
55
-
-
56349109975
-
-
This does not include some films reported in the literature that either did not report the stoichiometry or reported a non-neutral stoichiometry.
-
This does not include some films reported in the literature that either did not report the stoichiometry or reported a non-neutral stoichiometry.
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