-
1
-
-
33645820371
-
First principles calcuhtions for ferroelect,rics-A vision
-
L.L. Boyer, R.E. Cohen, H. Krakauer and W.A. Smith, First principles calcuhtions for ferroelect,rics-A vision, Ferroelec. 111 (1990) 1-7.
-
(1990)
Ferroelec.
, vol.111
, pp. 1-7
-
-
Boyer, L.L.1
Cohen, R.E.2
Krakauer, H.3
Smith, W.A.4
-
2
-
-
33749559699
-
Recent advances in piezoelectric materials
-
Proc. SPIE-Int. Soc. Opt. Eng. (USA), SPIE-Int. Soc. Opt. Eng, (Adelaide, SA, Australia
-
T.R. Shrout, S. Park, C.A. Randall, J.P. Shepard, L.B. Hackenberger, D.J. Pickrell and W.S. Hackenberger, Recent advances in piezoelectric materials, Proc. SPIE-Int. Soc. Opt. Eng. (USA), SPIE-Int. Soc. Opt. Eng, (Adelaide, SA, Australia, 1997).
-
(1997)
-
-
Shrout, T.R.1
Park, S.2
Randall, C.A.3
Shepard, J.P.4
Hackenberger, L.B.5
Pickrell, D.J.6
Hackenberger, W.S.7
-
3
-
-
0001143620
-
First-principles study of piezoelect,ricit,y in PbTi03
-
G. Saghi-Szabo, R.E. Coheri, and H. Krakauer, First-principles study of piezoelect,ricit,y in PbTi03, Phys. Rev. Lett. 80 (1998) 4321-4324.
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 4321-4324
-
-
Saghi-Szabo, G.1
Coheri, R.E.2
Krakauer, H.3
-
4
-
-
84889474235
-
First-principles study of piezoelect,ricit,yi ii t,etragonal PbTiOy and PbZr-1T i-103
-
in press
-
G. Saglii-Szabo, R.E. Cohen, and H. Krakauer, First-principles study of piezoelect,ricit,yi ii t,etragonal PbTiOy and PbZr-1T i-103, Phys. Rev. B, in press 22 (1999).
-
(1999)
Phys. Rev. B
, pp. 22
-
-
Saglii-Szabo, G.1
Cohen, R.E.2
Krakauer, H.3
-
5
-
-
0011065389
-
Temperature dependent, dielectric and piezoelectric response of ferroelectrics froni first principles
-
in: R.E. Cohen, ed., First-principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, AIP,
-
K.M. Rabe and E. Cockayne, Temperature dependent, dielectric and piezoelectric response of ferroelectrics froni first principles, in: R.E. Cohen, ed., First-principles Calculations for Ferroelectrics: Fifth Williamsburg Workshop, AIP, 1998) 61-70.
-
(1998)
, pp. 61-70
-
-
Rabe, K.M.1
Cockayne, E.2
-
6
-
-
10644250257
-
Inhoniogeneous elect,ron gas
-
P. Hohenberg and W. Kohn, Inhoniogeneous elect,ron gas, Phys. Rev. 136 (1964) 864-871.
-
(1964)
Phys. Rev.
, vol.136
, pp. 864-871
-
-
Hohenberg, P.1
Kohn, W.2
-
7
-
-
0042113153
-
Self-consistent equations including exchange and correlation effect,s
-
W. Kohn and L..J. Sham, Self-consistent equations including exchange and correlation effect,s. Phys. Rev. A 140 (1965) 1133-1140.
-
(1965)
Phys. Rev. A
, vol.140
, pp. 1133-1140
-
-
Kohn, W.1
Sham, L.J.2
-
8
-
-
4243943295
-
Generalized gradient approximation made simple
-
J.P. Perdew. K. Burke and hl. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865-3868.
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Burke, J.P.1
Perdew, K.2
Ernzerhof, H.L.3
-
9
-
-
84889402815
-
Weighted density functionals for ferroelect,ric matc:ria,ls
-
in: R.E. Cohen, ed., First-Principles Calculations for Ferroelectrics, (American Iiistit,ut,e of Physics
-
I.I. hlazin aiid D.J. Singh, Weighted density functionals for ferroelect,ric matc:ria,ls, in: R.E. Cohen, ed., First-Principles Calculations for Ferroelectrics, (American Iiistit,ut,e of Physics, 1998) 251-264.
-
(1998)
, pp. 251-264
-
-
Hlazinaiid Singh II, D.J.1
-
10
-
-
34548094262
-
Lattice dynamics and origin of ferroelectricity in BaTi0:j: Linearized augmented plane wave total energy calculations
-
R.E. Cohen aiid H. Krakauer, Lattice dynamics and origin of ferroelectricity in BaTi0:j: Linearized augmented plane wave total energy calculations, Phys. Rev. B 42 (1990) 6416-6423.
-
(1990)
Phys. Rev. B
, vol.42
, pp. 6416-6423
-
-
Cohenaiid, R.E.1
Krakauer, H.2
-
11
-
-
0001925691
-
Electronic structure studies of the differences in ferroelectric behavior of BaTi03 and PbTi03
-
R.E. Cohen and H. Krakauer, Electronic structure studies of the differences in ferroelectric behavior of BaTi03 and PbTi03, Ferroelec. 136 (1992) 65-84.
-
(1992)
Ferroelec.
, vol.136
, pp. 65-84
-
-
Cohen, R.E.1
Krakauer, H.2
-
12
-
-
0027115880
-
Origin of ferroelectricity in oxide ferroelectrics and the difference in ferroelectric behavior of BaTi03 and PbTi03
-
R.E. Cohen, Origin of ferroelectricity in oxide ferroelectrics and the difference in ferroelectric behavior of BaTi03 and PbTi03, Nature 358 (1992) 136-138.
-
(1992)
Nature
, vol.358
, pp. 136-138
-
-
Cohen, R.E.1
-
13
-
-
4243814902
-
First-Principles Determination of Chain-Structure Instability in KNb03
-
R. Yu and H. Krakauer, First-Principles Determination of Chain-Structure Instability in KNb03, Phys. Rev. Lett. 74 (1995) 4067-4070.
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 4067-4070
-
-
Yu, R.1
Krakauer, H.2
-
14
-
-
0029218718
-
Local density and generalized gradient approximation studies of KNb03 and BaTi03
-
D. Singh, Local density and generalized gradient approximation studies of KNb03 and BaTi03, Ferroelec. 164 (1995) 143-152.
-
(1995)
Ferroelec.
, vol.164
, pp. 143-152
-
-
Singh, D.1
-
15
-
-
0000339255
-
Lattice dynamics of BaTi03, PbTiO3, and PbZr03: A comparative first-principles study
-
in press
-
P. Ghosez, E. Coackayne, U.V. Waghmare and K.M. Rabe, Lattice dynamics of BaTi03, PbTiO3, and PbZr03: A comparative first-principles study, Phys. Rev. B in press (1999)
-
(1999)
Phys. Rev. B
-
-
Ghosez, P.1
Coackayne, E.2
Waghmare, U.V.3
Rabe, K.M.4
-
16
-
-
0000754368
-
Structure and energetics of Antiferroelectric PbZrO3
-
D.J. Singh, Structure and energetics of Antiferroelectric PbZrO3, Phys. Rev. B 52 (1995) 12559-12563.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 12559-12563
-
-
Singh, D.J.1
-
17
-
-
25044459461
-
First-principles investigation of ferroelectricity in perovskite compounds
-
R.D. King-Smith and D. Vanderbilt, First-principles investigation of ferroelectricity in perovskite compounds, Phys. Rev. B 49 (1994) 5828-5844.
-
(1994)
Phys. Rev. B
, vol.49
, pp. 5828-5844
-
-
King-Smith, R.D.1
Vanderbilt, D.2
-
18
-
-
0011097494
-
Quantum-mechanical description of the ferroelectric phase transition in LiTaO3
-
H.J. Bakker, S. Hunsche and H. Kurz, Quantum-mechanical description of the ferroelectric phase transition in LiTaO3, Phys. Rev. B 48 (1993) 9331-9335.
-
(1993)
Phys. Rev. B
, vol.48
, pp. 9331-9335
-
-
Bakker, H.J.1
Hunsche, S.2
Kurz, H.3
-
19
-
-
0032376553
-
Coherent phonon polaritons as probes of anharmonic phonons in ferroelectrics
-
H.J. Bakker, S. Hunsche and H. Kurz, Coherent phonon polaritons as probes of anharmonic phonons in ferroelectrics, Rev. Mod. Phys. 70 (1998) 523-536.
-
(1998)
Rev. Mod. Phys.
, vol.70
, pp. 523-536
-
-
Bakker, H.J.1
Hunsche, S.2
Kurz, H.3
-
20
-
-
0001047196
-
Comparison of the electronic structures and energetics of LiTaO3 and LiNb03
-
I. Inbar and R.E. Cohen, Comparison of the electronic structures and energetics of LiTaO3 and LiNb03, Phys. Rev. B 53 (1994) 1193-1204.
-
(1994)
Phys. Rev. B
, vol.53
, pp. 1193-1204
-
-
Inbar, I.1
Cohen, R.E.2
-
21
-
-
0001630185
-
Linear-response calculations within the linearized augmented plane-wave method
-
R. Yu and H. Krakauer, Linear-response calculations within the linearized augmented plane-wave method, Phys. Rev. B 49 (1994) 4467-4477.
-
(1994)
Phys. Rev. B
, vol.49
, pp. 4467-4477
-
-
Yu, R.1
Krakauer, H.2
-
23
-
-
0346513331
-
Molecular dynamics study of PbTi03 using nonempirical potentials
-
Z. Gong and R.E. Cohen, Molecular dynamics study of PbTi03 using nonempirical potentials, Ferroelec. 136 (1992) 113-124.
-
(1992)
Ferroelec.
, vol.136
, pp. 113-124
-
-
Gong, Z.1
Cohen, R.E.2
-
24
-
-
0030609260
-
Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model
-
L.L. Boyer, H.T. Stokes and M.J. Mehl, Application of a Kohn-Sham-like formulation of the self-consistent atomic deformation model, Ferroelec. 194 (1997) 173-186.
-
(1997)
Ferroelec.
, vol.194
, pp. 173-186
-
-
Boyer, L.L.1
Stokes, H.T.2
Mehl, M.J.3
-
25
-
-
0001139041
-
Phase transitions in BaTi03 from first principles
-
W. Zhong, D. Vanderbilt and K.M. Rabe, Phase transitions in BaTi03 from first principles, Phys. Rev. Lett. 73 (1994) 1861-1864.
-
(1994)
Phys. Rev. Lett.
, vol.73
, pp. 1861-1864
-
-
Zhong, W.1
Vanderbilt, D.2
Rabe, K.M.3
-
26
-
-
33746213882
-
First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3
-
W. Zhong, D. Vanderbilt and K.M. Rabe, First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO3, Phys. Rev. B 52 (1996) 6301-6312.
-
(1996)
Phys. Rev. B
, vol.52
, pp. 6301-6312
-
-
Zhong, W.1
Vanderbilt, D.2
Rabe, K.M.3
-
27
-
-
0001458756
-
Localized basis for effective lattice Hamiltonians: Lattice Wannier functions
-
K.M. Rabe and U.V. Waghmare, Localized basis for effective lattice Hamiltonians: Lattice Wannier functions, Phys. Rev. B 52 (1996) 13236-13246.
-
(1996)
Phys. Rev. B
, vol.52
, pp. 13236-13246
-
-
Rabe, K.M.1
Waghmare, U.V.2
-
28
-
-
3543103556
-
Theory of polarization of crystalline solids
-
R.D. King-Smith and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B 47 (1993) 1651-1654.
-
(1993)
Phys. Rev. B
, vol.47
, pp. 1651-1654
-
-
King-Smith, R.D.1
Vanderbilt, D.2
-
29
-
-
33747073706
-
E1ect)ric polarization as a bulk quantity and its relation to surface charge
-
D. Vanderbilt and R.D. King-Smith, E1ect)ric polarization as a bulk quantity and its relation to surface charge, Phys. Rev. B 48 (1993) 4442-4455.
-
(1993)
Phys. Rev. B
, vol.48
, pp. 4442-4455
-
-
Vanderbilt, D.1
King-Smith, R.D.2
-
30
-
-
12044256522
-
Macroscopic polarization in crystalline dielectrics: the geometric phase approach
-
R. Resta, Macroscopic polarization in crystalline dielectrics: the geometric phase approach, Rev. Mod. Phys. 66 (1994) 899-915.
-
(1994)
Rev. Mod. Phys.
, vol.66
, pp. 899-915
-
-
Resta, R.1
-
31
-
-
0001081142
-
Towards a quantum theory of polarization in ferroelectrics
-
R. Resta, M. Posternak and A. Baldereschi, Towards a quantum theory of polarization in ferroelectrics, Phys. Rev. Lett. 70 (1993) 1010-1013.
-
(1993)
Phys. Rev. Lett.
, vol.70
, pp. 1010-1013
-
-
Resta, R.1
Posternak, M.2
Baldereschi, A.3
-
32
-
-
34547576553
-
Role of covalent bonding in the polarization of perovskite oxides: the case of KNb03
-
M. Posternak, R. Resta and A. Baldereschi, Role of covalent bonding in the polarization of perovskite oxides: the case of KNb03, Phys. Rev. B 50 (1994) 8911-8914.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 8911-8914
-
-
Posternak, M.1
Resta, R.2
Baldereschi, A.3
-
33
-
-
0041068418
-
Giant LO-TO splittings in perovskite ferroelectrics
-
W. Zhong, R.D. Kingsmith and D. Vanderbilt, Giant LO-TO splittings in perovskite ferroelectrics, Phys. Rev. Lett. 72 (1994) 3618-3621.
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 3618-3621
-
-
Zhong, W.1
Kingsmith, R.D.2
Vanderbilt, D.3
-
34
-
-
34547584904
-
Apparent ionic charges and vibrational eigenmodes of BaTi03 and other perovskites
-
J.D. Axe, Apparent ionic charges and vibrational eigenmodes of BaTi03 and other perovskites, Phys. Rev. 157 (1967) 429-435.
-
(1967)
Phys. Rev.
, vol.157
, pp. 429-435
-
-
Axe, J.D.1
-
35
-
-
3342914252
-
Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field
-
G. Gonze, P. Ghosez and R.W. Godby, Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field, Phys. Rev. Lett. 74 (1995) 4035-4038.
-
(1995)
Phys. Rev. Lett.
, vol.74
, pp. 4035-4038
-
-
Gonze, G.1
Ghosez, P.2
Godby, R.W.3
-
36
-
-
0030609256
-
Notes on the static dielectric response function in the density functional theory
-
I.I. Mazin and R.E. Cohen, Notes on the static dielectric response function in the density functional theory, Ferroelec. 194 (1997) 263-270.
-
(1997)
Ferroelec.
, vol.194
, pp. 263-270
-
-
Mazin, I.I.1
Cohen, R.E.2
-
37
-
-
0001561430
-
Exchange-correlation hole in polarized insulators: Implications for the microscopic functional theory of dielectrics
-
G. Ortiz, I. Souza and R.M. Martin, Exchange-correlation hole in polarized insulators: Implications for the microscopic functional theory of dielectrics, Phys. Rev. Lett. 80 (1998) 353-356.
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 353-356
-
-
Ortiz, G.1
Souza, I.2
Martin, R.M.3
-
38
-
-
0031273081
-
Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics
-
D. Vanderbilt, Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics, Phys. Rev. Lett. 79 (1997) 3996-3969.
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 3996-3969
-
-
Vanderbilt, D.1
-
39
-
-
0005131312
-
Density-functional theory of polar insulators
-
X. Gonze, P. Ghosez and R.W. Godby, Density-functional theory of polar insulators, Phys. Rev. Lett. 78 (1997) 294-297.
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 294-297
-
-
Gonze, X.1
Ghosez, P.2
Godby, R.W.3
-
40
-
-
0001135836
-
The physics of dynamical atomic charges: t,he case of AB03 compounds
-
P. Ghosez, J.P. Michenaud and X. Gonze, The physics of dynamical atomic charges: t,he case of AB03 compounds, Phys. Rev. B 58 (1998) 6224-6240.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 6224-6240
-
-
Ghosez, P.1
Michenaud, J.P.2
Gonze, X.3
-
41
-
-
0001169393
-
Electronic dielectric constants of insulators calculated by t,he polarization method
-
F. Bernardini and V. Fiorentini, Electronic dielectric constants of insulators calculated by t,he polarization method, Phys. Rev. B 58 (1998) 15292-15295.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 15292-15295
-
-
Bernardini, F.1
Fiorentini, V.2
-
42
-
-
0003530309
-
Principles and Applications of Ferroelectrics and Related Materials
-
Clarendon Press, Oxford
-
M.E. Lines and A.M. Glass, Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1977).
-
(1977)
-
-
Lines, M.E.1
Glass, A.M.2
-
43
-
-
84889355877
-
-
this volume
-
D. Vanderbilt, this volume (1999).
-
(1999)
-
-
Vanderbilt, D.1
-
44
-
-
0041834108
-
Electromechanical behavior of BaTi03 from first principles
-
A. Garcia and D. Vanderbilt, Electromechanical behavior of BaTi03 from first principles, Appl. Phys. Lett. 72 (1998) 2981-2983.
-
(1998)
Appl. Phys. Lett.
, vol.72
, pp. 2981-2983
-
-
Garcia, A.1
Vanderbilt, D.2
-
45
-
-
34547595987
-
Non-empirical calculation of the Pb(Sc0.5Ta0.5)03-PbTi03 quasibinary phase diagram
-
B.P. Burton and R.E. Cohen, Non-empirical calculation of the Pb(Sc0.5Ta0.5)03-PbTi03 quasibinary phase diagram, Phys. Rev. B 52 (1995) 792-797.
-
(1995)
Phys. Rev. B
, vol.52
, pp. 792-797
-
-
Burton, B.P.1
Cohen, R.E.2
-
46
-
-
84889395046
-
-
this volume
-
B.P. Burton, this volume (1999).
-
(1999)
-
-
Burton, B.P.1
-
47
-
-
0000330774
-
Electrostatic model of atomic ordering in complex perovskite alloys
-
L. Bellaiche and D. Vanderbilt, Electrostatic model of atomic ordering in complex perovskite alloys, Phys. Rev. Lett. 81 (1998) 1318-1321.
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 1318-1321
-
-
Bellaiche, L.1
Vanderbilt, D.2
-
48
-
-
0010273361
-
Enhancement of piezoelectricit,y in a mixed ferroelectric
-
E. Cockayne and K.M. Rabe, Enhancement of piezoelectricit,y in a mixed ferroelectric, Phys. Rev. B 57 (1998) R13973-R13976.
-
(1998)
Phys. Rev. B
, vol.57
-
-
Cockayne, E.1
Rabe, K.M.2
-
49
-
-
0000053217
-
First-principles investigation of 180 (degrees) domain walls in BaTi03
-
J. Padilla, W. Zhong and D. Vanderbilt, First-principles investigation of 180 (degrees) domain walls in BaTi03, Phys. Rev. B 53 (1996) R5969-R5973.
-
(1996)
Phys. Rev. B
, vol.53
-
-
Padilla, J.1
Zhong, W.2
Vanderbilt, D.3
-
50
-
-
0030609274
-
Surface effects in ferroelectrics: Periodic slab computations for BaTi03
-
R.E. Cohen, Surface effects in ferroelectrics: Periodic slab computations for BaTi03, Ferroelec. 194 (1997) 323-342.
-
(1997)
Ferroelec.
, vol.194
, pp. 323-342
-
-
Cohen, R.E.1
-
51
-
-
0001004811
-
Ab initio study of BaTiO3 surfaces
-
J. Padilla and D. Vanderbilt, Ab initio study of BaTiO3 surfaces, Phys. Rev. IB 56 (1997) 1625-1631.
-
(1997)
Phys. Rev. IB
, vol.56
, pp. 1625-1631
-
-
Padilla, J.1
Vanderbilt, D.2
-
52
-
-
33645819743
-
Hartree-Fock studies of the ferroelectric perovskites
-
in: R.E. Cohen, ed., First-Principles Calculations for Ferroelectrics: Fij?h Williumsburg Workshop, (AIP
-
L. Fu, E. Yashenko, L. Resca and R. Resta, Hartree-Fock studies of the ferroelectric perovskites, in: R.E. Cohen, ed., First-Principles Calculations for Ferroelectrics: Fij?h Williumsburg Workshop, (AIP, 1998) 107-117.
-
(1998)
, pp. 107-117
-
-
Fu, L.1
Yashenko, E.2
Resca, L.3
Resta, R.4
-
53
-
-
0343403763
-
Relaxor based ferroelectric single crystals for electromechanical actuators
-
S.E. Park and T.R.. Shrout, Relaxor based ferroelectric single crystals for electromechanical actuators, Materials Reseurch Innovations 1 (1997) 20-25.
-
(1997)
Materials Reseurch Innovations
, vol.1
, pp. 20-25
-
-
Park, S.E.1
Shrout, T.R.2
-
54
-
-
33645818697
-
High electromechanical coupling piezoelectrics: relaxor and normal ferroelectric solid solutions
-
(Netherlands), Elsevier, (Chiba, Japan)
-
K. Uchino, High electromechanical coupling piezoelectrics: relaxor and normal ferroelectric solid solutions, Solid State Ion. Diffus. React. (Netherlands), Elsevier, (Chiba, Japan, 1997).
-
(1997)
Solid State Ion. Diffus. React.
-
-
Uchino, K.1
|