-
3
-
-
8544271642
-
-
NATUAS 0028-0836 10.1038/nature03142
-
E. Cross, Nature (London) NATUAS 0028-0836 10.1038/nature03142 432, 24 (2004).
-
(2004)
Nature (London)
, vol.432
, pp. 24
-
-
Cross, E.1
-
4
-
-
8544284589
-
-
NATUAS 0028-0836 10.1038/nature03028
-
Y. Saito, H. Takao, T. Tani, T. Nonoyama, K. Takatori, T. Homma, T. Nagaya, and M. Nakamura, Nature (London) NATUAS 0028-0836 10.1038/nature03028 432, 84 (2004).
-
(2004)
Nature (London)
, vol.432
, pp. 84
-
-
Saito, Y.1
Takao, H.2
Tani, T.3
Nonoyama, T.4
Takatori, K.5
Homma, T.6
Nagaya, T.7
Nakamura, M.8
-
5
-
-
0020175662
-
-
JAPNDE 0021-4922 10.1143/JJAP.21.1298
-
J. Kuwata, K. Uchino, and S. Nomura, Jpn. J. Appl. Phys., Part 1 JAPNDE 0021-4922 10.1143/JJAP.21.1298 21, 1298 (1982).
-
(1982)
Jpn. J. Appl. Phys., Part 1
, vol.21
, pp. 1298
-
-
Kuwata, J.1
Uchino, K.2
Nomura, S.3
-
6
-
-
0031211577
-
-
JAPIAU 0021-8979 10.1063/1.365983
-
S. E. Park and T. R. Shrout, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.365983 82, 1804 (1997).
-
(1997)
J. Appl. Phys.
, vol.82
, pp. 1804
-
-
Park, S.E.1
Shrout, T.R.2
-
7
-
-
0034688149
-
-
NATUAS 0028-0836 10.1038/35002022
-
H. Fu and R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/35002022 403, 281 (2000).
-
(2000)
Nature (London)
, vol.403
, pp. 281
-
-
Fu, H.1
Cohen, R.E.2
-
9
-
-
0040384272
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.74.2587
-
W. Zhong and D. Vanderbilt, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.74.2587 74, 2587 (1995).
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 2587
-
-
Zhong, W.1
Vanderbilt, D.2
-
10
-
-
33644949409
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.72.054114
-
M. Ghita, M. Fornari, D. J. Singh, and S. V. Halilov, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.054114 72, 054114 (2005).
-
(2005)
Phys. Rev. B
, vol.72
, pp. 054114
-
-
Ghita, M.1
Fornari, M.2
Singh, D.J.3
Halilov, S.V.4
-
11
-
-
84944648082
-
-
ACACBN 0567-7394 10.1107/S0567739476001551
-
R. D. Shannon, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. ACACBN 0567-7394 10.1107/S0567739476001551 32, 751 (1976).
-
(1976)
Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr.
, vol.32
, pp. 751
-
-
Shannon, R.D.1
-
13
-
-
0027115880
-
-
NATUAS 0028-0836 10.1038/358136a0
-
R. E. Cohen, Nature (London) NATUAS 0028-0836 10.1038/358136a0 358, 136 (1992).
-
(1992)
Nature (London)
, vol.358
, pp. 136
-
-
Cohen, R.E.1
-
14
-
-
42749107596
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.174107
-
S. V. Halilov, M. Fornari, and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.174107 69, 174107 (2004).
-
(2004)
Phys. Rev. B
, vol.69
, pp. 174107
-
-
Halilov, S.V.1
Fornari, M.2
Singh, D.J.3
-
15
-
-
40849094047
-
-
FEROA8 0015-0193 10.1080/00150190600732694
-
D. J. Singh, M. Ghita, M. Fornari, and S. V. Halilov, Ferroelectrics FEROA8 0015-0193 10.1080/00150190600732694 338, 73 (2006).
-
(2006)
Ferroelectrics
, vol.338
, pp. 73
-
-
Singh, D.J.1
Ghita, M.2
Fornari, M.3
Halilov, S.V.4
-
16
-
-
33645760980
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.96.147602
-
D. I. Bilc and D. J. Singh, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.96.147602 96, 147602 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 147602
-
-
Bilc, D.I.1
Singh, D.J.2
-
17
-
-
40849147639
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.100.087601
-
D. J. Singh and C. H. Park, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.100.087601 100, 087601 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 087601
-
-
Singh, D.J.1
Park, C.H.2
-
18
-
-
47349119667
-
-
The Shannon ionic radii of K+, Ba2+ and La3+, in 12-fold coordinated sites are 1.78, 1.75, and 1.50, respectively; the radii of sixfold coordinated Zr4+ and O2- are 0.86 and 1.26, respectively. This yields a tolerance factor for BaZrO3 of t=1.00, and an average tolerance factor for (K0.25 Ba0.5 La0.25) ZrO3 of t=0.99.
-
The Shannon ionic radii of K+, Ba2+ and La3+, in 12-fold coordinated sites are 1.78, 1.75, and 1.50, respectively; the radii of sixfold coordinated Zr4+ and O2- are 0.86 and 1.26, respectively. This yields a tolerance factor for BaZrO3 of t=1.00, and an average tolerance factor for (K0.25 Ba0.5 La0.25) ZrO3 of t=0.99.
-
-
-
-
19
-
-
29744455567
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.72.205104
-
A. R. Akbarzadeh, I. Kornev, C. Malibert, L. Bellaiche, and J. M. Kiat, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.205104 72, 205104 (2005).
-
(2005)
Phys. Rev. B
, vol.72
, pp. 205104
-
-
Akbarzadeh, A.R.1
Kornev, I.2
Malibert, C.3
Bellaiche, L.4
Kiat, J.M.5
-
20
-
-
84892338331
-
-
2nd ed. (Springer, New York
-
D. J. Singh and L. Nordstrom, Planewaves, Pseudopotentials, and the LAPW Method, 2nd ed. (Springer, New York, 2006).
-
(2006)
Planewaves, Pseudopotentials, and the LAPW Method
-
-
Singh, D.J.1
Nordstrom, L.2
-
21
-
-
25344479195
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.43.6388
-
D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.6388 43, 6388 (1991).
-
(1991)
Phys. Rev. B
, vol.43
, pp. 6388
-
-
Singh, D.J.1
-
22
-
-
1842816907
-
-
PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
-
H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
23
-
-
47349104716
-
-
The LAPW method is a general potential method. Therefore the results of converged calculations should not depend on sphere radius, but typically strong dependence is found for underconverged calculations or calculations with inappropriately treated semicore states. The radii of the LAPW spheres was 1.60 a.u. for O and 2.05 a.u. for the metal atoms except Zr, for which two different choices were tested: 1.60 and 2.05 a.u. The semicore s and p states of all metal atoms were treated as valence states using local orbitals. Local orbitals were also used to relax linearization for the Zr d and O s and p states.
-
The LAPW method is a general potential method. Therefore the results of converged calculations should not depend on sphere radius, but typically strong dependence is found for underconverged calculations or calculations with inappropriately treated semicore states. The radii of the LAPW spheres was 1.60 a.u. for O and 2.05 a.u. for the metal atoms except Zr, for which two different choices were tested: 1.60 and 2.05 a.u. The semicore s and p states of all metal atoms were treated as valence states using local orbitals. Local orbitals were also used to relax linearization for the Zr d and O s and p states.
-
-
-
-
25
-
-
84890775764
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.63.092101
-
M. Fornari and D. J. Singh, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.092101 63, 092101 (2001).
-
(2001)
Phys. Rev. B
, vol.63
, pp. 092101
-
-
Fornari, M.1
Singh, D.J.2
-
26
-
-
34547600939
-
-
Topics in Applied Physics Vol. Springer, Berlin
-
K. M. Rabe and P. Ghosez, Physics of Ferroelectrics: A Modern Perspective, Topics in Applied Physics Vol. 105 (Springer, Berlin, 2007), p. 117.
-
(2007)
Physics of Ferroelectrics: A Modern Perspective
, vol.105
, pp. 117
-
-
Rabe, K.M.1
Ghosez, P.2
-
27
-
-
34848817055
-
-
ARMRCU 1531-7331 10.1146/annurev.matsci.37.061206.113016
-
D. G. Schlom, L. Q. Chen, C. B. Eom, K. M. Rabe, S. K. Streiffer, and J. M. Triscone, Annu. Rev. Mater. Res. ARMRCU 1531-7331 10.1146/annurev.matsci.37. 061206.113016 37, 589 (2007).
-
(2007)
Annu. Rev. Mater. Res.
, vol.37
, pp. 589
-
-
Schlom, D.G.1
Chen, L.Q.2
Eom, C.B.3
Rabe, K.M.4
Streiffer, S.K.5
Triscone, J.M.6
-
29
-
-
0042883963
-
-
JALCEU 0925-8388 10.1016/S0925-8388(03)00214-7
-
S. Yamanaka, M. Fujikane, T. Hamaguchi, H. Muta, T. Oyama, T. Matsuda, S. Kobayashi, and K. Kurosaki, J. Alloys Compd. JALCEU 0925-8388 10.1016/S0925-8388(03)00214-7 359, 109 (2003).
-
(2003)
J. Alloys Compd.
, vol.359
, pp. 109
-
-
Yamanaka, S.1
Fujikane, M.2
Hamaguchi, T.3
Muta, H.4
Oyama, T.5
Matsuda, T.6
Kobayashi, S.7
Kurosaki, K.8
-
30
-
-
33646893510
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.73.180102
-
J. W. Bennett, I. Grinberg, and A. M. Rappe, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.180102 73, 180102 (R) (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 180102
-
-
Bennett, J.W.1
Grinberg, I.2
Rappe, A.M.3
|